(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C33H37ClN4O6 — CID 133078867

IUPAC(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl
InChIInChI=1S/C33H37ClN4O6/c1-22-20-24(12-13-26(22)34)43-18-16-35-32(41)27-14-15-30(39)36-28(21-23-8-4-3-5-9-23)33(42)38(2)17-19-44-29-11-7-6-10-25(29)31(40)37-27/h3-13,20,27-28H,14-19,21H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t27-,28+/m0/s1
InChIKeyHODBCNCCWSHZMR-WUFINQPMSA-N
MW621.13 g/mol
LogP3.30
Rot. Bonds7

About (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133078867) has the molecular formula C33H37ClN4O6 and a molecular weight of 621.13 g/mol. Its IUPAC name is (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133078867
Molecular FormulaC33H37ClN4O6
Molecular Weight621.13 g/mol
Exact Mass620.24
IUPAC Name(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl
InChIInChI=1S/C33H37ClN4O6/c1-22-20-24(12-13-26(22)34)43-18-16-35-32(41)27-14-15-30(39)36-28(21-23-8-4-3-5-9-23)33(42)38(2)17-19-44-29-11-7-6-10-25(29)31(40)37-27/h3-13,20,27-28H,14-19,21H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t27-,28+/m0/s1
InChIKeyHODBCNCCWSHZMR-WUFINQPMSA-N
XLogP3.30
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.13
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075281
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076388
(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067
(4R,7R,11S)-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074574
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075128
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(7S,11S)-N-[2-(3-methoxyphenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078710
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076409

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133078867) is (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is Cc1cc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](Cc3ccccc3)C(=O)N(C)CCOc3ccccc3C(=O)N2)ccc1Cl.
What is the InChIKey of (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is HODBCNCCWSHZMR-WUFINQPMSA-N. The full InChI is InChI=1S/C33H37ClN4O6/c1-22-20-24(12-13-26(22)34)43-18-16-35-32(41)27-14-15-30(39)36-28(21-23-8-4-3-5-9-23)33(42)38(2)17-19-44-29-11-7-6-10-25(29)31(40)37-27/h3-13,20,27-28H,14-19,21H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t27-,28+/m0/s1.
What are the key properties of (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 621.13 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133078867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).