7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C44H39ClN8O5 — CID 123374207

IUPAC7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc(-c3c(N)cncc3COc3ccc4c(c3)C(=O)NC(Cc3ccc(Cc5cn[nH]c5)cc3)C(=O)N4C)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C44H39ClN8O5/c1-52-38-13-11-31(45)18-33(38)41(54)50-37(43(52)56)17-27-7-9-29(10-8-27)40-30(22-47-23-35(40)46)24-58-32-12-14-39-34(19-32)42(55)51-36(44(57)53(39)2)16-26-5-3-25(4-6-26)15-28-20-48-49-21-28/h3-14,18-23,36-37H,15-17,24,46H2,1-2H3,(H,48,49)(H,50,54)(H,51,55)
InChIKeyHBWDIUJLZYTQHD-UHFFFAOYSA-N
MW795.30 g/mol
LogP5.51
Rot. Bonds10

About 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 123374207) has the molecular formula C44H39ClN8O5 and a molecular weight of 795.30 g/mol. Its IUPAC name is 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID123374207
Molecular FormulaC44H39ClN8O5
Molecular Weight795.30 g/mol
Exact Mass794.27
IUPAC Name7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc(-c3c(N)cncc3COc3ccc4c(c3)C(=O)NC(Cc3ccc(Cc5cn[nH]c5)cc3)C(=O)N4C)cc2)NC(=O)c2cc(Cl)ccc21
InChIInChI=1S/C44H39ClN8O5/c1-52-38-13-11-31(45)18-33(38)41(54)50-37(43(52)56)17-27-7-9-29(10-8-27)40-30(22-47-23-35(40)46)24-58-32-12-14-39-34(19-32)42(55)51-36(44(57)53(39)2)16-26-5-3-25(4-6-26)15-28-20-48-49-21-28/h3-14,18-23,36-37H,15-17,24,46H2,1-2H3,(H,48,49)(H,50,54)(H,51,55)
InChIKeyHBWDIUJLZYTQHD-UHFFFAOYSA-N
XLogP5.51
TPSA175.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.30
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 123687252
7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;bis(7-chloro-1-methyl-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione);7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;bis(7-methoxy-1-methyl-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione)
CID 157929778
7-chloro-3-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;3-[[4-(1H-indol-3-yl)phenyl]methyl]-7-methoxy-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-methoxy-3-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 158685036
3-[[4-(2-aminophenyl)phenyl]methyl]-7-chloro-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;3-[[4-(2-aminophenyl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-chloro-1-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-chloro-1-methyl-3-[[4-(3H-pyrrol-5-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[[4-(3H-pyrrol-5-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 158736561
(3S)-7-chloro-3-[[4-(4,7-dihydro-3H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione;(3S)-7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 159520024
7-chloro-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-chloro-1-methyl-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 159536925
7-chloro-1-methyl-3-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-chloro-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;7-methoxy-1-methyl-3-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 160609138
3-[[4-(2-aminophenyl)phenyl]methyl]-7-chloro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;3-[[4-(2-aminophenyl)phenyl]methyl]-7-methoxy-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-chloro-3-[(4-pyridin-2-ylphenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-chloro-3-[[4-(3H-pyrrol-5-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-7-methoxy-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-methoxy-3-[[4-(3H-pyrrol-5-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 161661975

Frequently Asked Questions

What is the IUPAC name of 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 123374207) is 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc(-c3c(N)cncc3COc3ccc4c(c3)C(=O)NC(Cc3ccc(Cc5cn[nH]c5)cc3)C(=O)N4C)cc2)NC(=O)c2cc(Cl)ccc21.
What is the InChIKey of 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is HBWDIUJLZYTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39ClN8O5/c1-52-38-13-11-31(45)18-33(38)41(54)50-37(43(52)56)17-27-7-9-29(10-8-27)40-30(22-47-23-35(40)46)24-58-32-12-14-39-34(19-32)42(55)51-36(44(57)53(39)2)16-26-5-3-25(4-6-26)15-28-20-48-49-21-28/h3-14,18-23,36-37H,15-17,24,46H2,1-2H3,(H,48,49)(H,50,54)(H,51,55).
What are the key properties of 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 795.30 g/mol, XLogP of 5.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-amino-4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-3-pyridinyl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 123374207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).