(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide

C20H25ClN8O3 — CID 10527981

IUPAC(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(Cl)nc(n2)NCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C20H25ClN8O3/c1-11-16(31)26-14(10-12-6-3-2-4-7-12)17(32)25-13(15(22)30)8-5-9-23-19-27-18(21)28-20(24-11)29-19/h2-4,6-7,11,13-14H,5,8-10H2,1H3,(H2,22,30)(H,25,32)(H,26,31)(H2,23,24,27,28,29)/t11-,13+,14-/m0/s1
InChIKeySBFBPTJMAPNMBB-YUTCNCBUSA-N
MW460.93 g/mol
LogP0.23
Rot. Bonds3

About (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide

(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide (PubChem CID 10527981) has the molecular formula C20H25ClN8O3 and a molecular weight of 460.93 g/mol. Its IUPAC name is (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide
PubChem CID10527981
Molecular FormulaC20H25ClN8O3
Molecular Weight460.93 g/mol
Exact Mass460.17
IUPAC Name(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide
SMILESC[C@@H]1Nc2nc(Cl)nc(n2)NCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C20H25ClN8O3/c1-11-16(31)26-14(10-12-6-3-2-4-7-12)17(32)25-13(15(22)30)8-5-9-23-19-27-18(21)28-20(24-11)29-19/h2-4,6-7,11,13-14H,5,8-10H2,1H3,(H2,22,30)(H,25,32)(H,26,31)(H2,23,24,27,28,29)/t11-,13+,14-/m0/s1
InChIKeySBFBPTJMAPNMBB-YUTCNCBUSA-N
XLogP0.23
TPSA164.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide with MolForge

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Related Compounds

(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10839780
(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10506860
(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
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(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide
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CID 56593379
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
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trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
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CID 177459513

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide?
The IUPAC name of (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide (CID 10527981) is (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide.
What is the SMILES notation for (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide?
The canonical SMILES for (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide is C[C@@H]1Nc2nc(Cl)nc(n2)NCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide?
The InChIKey is SBFBPTJMAPNMBB-YUTCNCBUSA-N. The full InChI is InChI=1S/C20H25ClN8O3/c1-11-16(31)26-14(10-12-6-3-2-4-7-12)17(32)25-13(15(22)30)8-5-9-23-19-27-18(21)28-20(24-11)29-19/h2-4,6-7,11,13-14H,5,8-10H2,1H3,(H2,22,30)(H,25,32)(H,26,31)(H2,23,24,27,28,29)/t11-,13+,14-/m0/s1.
What are the key properties of (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide?
(3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 0.23, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-6-benzyl-16-chloro-3-methyl-4,7-dioxo-2,5,8,13,15,17,18-heptazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-9-carboxamide is sourced from PubChem (CID 10527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).