(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid

C23H25N3O6 — CID 110062470

IUPAC(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C23H25N3O6/c27-20-11-10-17(23(30)31)26-21(28)16-8-4-5-9-19(16)32-13-12-24-22(29)18(25-20)14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,24,29)(H,25,27)(H,26,28)(H,30,31)/t17-,18+/m0/s1
InChIKeySSWQIPHTAGPOAI-ZWKOTPCHSA-N
MW439.47 g/mol
LogP0.89
Rot. Bonds3

About (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid

(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid (PubChem CID 110062470) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid.

Molecular Properties

Compound Name(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
PubChem CID110062470
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
SMILESO=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C23H25N3O6/c27-20-11-10-17(23(30)31)26-21(28)16-8-4-5-9-19(16)32-13-12-24-22(29)18(25-20)14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,24,29)(H,25,27)(H,26,28)(H,30,31)/t17-,18+/m0/s1
InChIKeySSWQIPHTAGPOAI-ZWKOTPCHSA-N
XLogP0.89
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid with MolForge

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Related Compounds

(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076051
(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 175652736
(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076505
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078752
(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075303
(4R,7S,12S)-4-benzyl-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-carboxylic acid
CID 133076363
(8S,15S)-8-benzyl-11,11-dimethyl-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077262
(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078801

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?
The IUPAC name of (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid (CID 110062470) is (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid.
What is the SMILES notation for (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?
The canonical SMILES for (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid is O=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@@H](Cc2ccccc2)N1.
What is the InChIKey of (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?
The InChIKey is SSWQIPHTAGPOAI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H25N3O6/c27-20-11-10-17(23(30)31)26-21(28)16-8-4-5-9-19(16)32-13-12-24-22(29)18(25-20)14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,24,29)(H,25,27)(H,26,28)(H,30,31)/t17-,18+/m0/s1.
What are the key properties of (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid?
(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid is sourced from PubChem (CID 110062470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).