N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide

C22H21Cl2N5O2 — CID 135736032

IUPACN-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C22H21Cl2N5O2/c1-3-20(30)25-10-14-5-4-13(8-17(14)24)22(31)29-12-15-11-26-28(2)21(15)27-18-9-16(23)6-7-19(18)29/h4-9,11,27H,3,10,12H2,1-2H3,(H,25,30)
InChIKeyQWDJVMNWRLNTPQ-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.66
Rot. Bonds4

About N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide

N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide (PubChem CID 135736032) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
PubChem CID135736032
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC NameN-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C22H21Cl2N5O2/c1-3-20(30)25-10-14-5-4-13(8-17(14)24)22(31)29-12-15-11-26-28(2)21(15)27-18-9-16(23)6-7-19(18)29/h4-9,11,27H,3,10,12H2,1-2H3,(H,25,30)
InChIKeyQWDJVMNWRLNTPQ-UHFFFAOYSA-N
XLogP4.66
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide (CID 135736032) is N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C(=O)N2Cc3cnn(C)c3Nc3cc(Cl)ccc32)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide?
The InChIKey is QWDJVMNWRLNTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-3-20(30)25-10-14-5-4-13(8-17(14)24)22(31)29-12-15-11-26-28(2)21(15)27-18-9-16(23)6-7-19(18)29/h4-9,11,27H,3,10,12H2,1-2H3,(H,25,30).
What are the key properties of N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide?
N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide has a molecular weight of 458.35 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide is sourced from PubChem (CID 135736032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).