N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide

C26H33ClN4O4 — CID 143236671

IUPACN-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide
SMILESCCC1=C(N)C=C(C(CC)NC(=O)N2CC(=O)NCC(Cc3cc(Cl)ccc3OC)C2=O)CC=C1
InChIInChI=1S/C26H33ClN4O4/c1-4-16-7-6-8-17(13-21(16)28)22(5-2)30-26(34)31-15-24(32)29-14-19(25(31)33)11-18-12-20(27)9-10-23(18)35-3/h6-7,9-10,12-13,19,22H,4-5,8,11,14-15,28H2,1-3H3,(H,29,32)(H,30,34)
InChIKeyJHGIWYYSBFUPEH-UHFFFAOYSA-N
MW501.03 g/mol
LogP3.46
Rot. Bonds7

About N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide

N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide (PubChem CID 143236671) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide
PubChem CID143236671
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC NameN-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide
SMILESCCC1=C(N)C=C(C(CC)NC(=O)N2CC(=O)NCC(Cc3cc(Cl)ccc3OC)C2=O)CC=C1
InChIInChI=1S/C26H33ClN4O4/c1-4-16-7-6-8-17(13-21(16)28)22(5-2)30-26(34)31-15-24(32)29-14-19(25(31)33)11-18-12-20(27)9-10-23(18)35-3/h6-7,9-10,12-13,19,22H,4-5,8,11,14-15,28H2,1-3H3,(H,29,32)(H,30,34)
InChIKeyJHGIWYYSBFUPEH-UHFFFAOYSA-N
XLogP3.46
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
5-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrosobenzoic acid
CID 89207337
3-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]-2-phenylpropanoic acid
CID 66935209
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
tert-butyl 2-[4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-1,4-diazepane-1-carbonyl]amino]propyl]phenyl]acetate
CID 140597397
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]acetyl]-1,4-diazepane-2,5-dione
CID 149224313
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[2-[(2-methyl-1-phenylpropyl)amino]acetyl]-1,4-diazepane-2,5-dione
CID 163516771
2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 163713307
3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89037001
2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994538
2-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]pyridine-4-carboxylic acid
CID 89037020

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide (CID 143236671) is N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide is CCC1=C(N)C=C(C(CC)NC(=O)N2CC(=O)NCC(Cc3cc(Cl)ccc3OC)C2=O)CC=C1.
What is the InChIKey of N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide?
The InChIKey is JHGIWYYSBFUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-4-16-7-6-8-17(13-21(16)28)22(5-2)30-26(34)31-15-24(32)29-14-19(25(31)33)11-18-12-20(27)9-10-23(18)35-3/h6-7,9-10,12-13,19,22H,4-5,8,11,14-15,28H2,1-3H3,(H,29,32)(H,30,34).
What are the key properties of N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide?
N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-4-ethylcyclohepta-1,3,5-trien-1-yl)propyl]-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 143236671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).