(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid

C21H20N2O5 — CID 122591081

IUPAC(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid
SMILESO=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@H]3CC[C@@]1(C3)C2
InChIInChI=1S/C21H20N2O5/c24-17-15(20(26)27)10-22-12-21-7-6-14(8-21)9-23(21)19(25)16(22)18(17)28-11-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,26,27)/t14-,21+/m0/s1
InChIKeyQERPVLPCCZNVKX-LHSJRXKWSA-N
MW380.40 g/mol
LogP2.13
Rot. Bonds4

About (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid

(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid (PubChem CID 122591081) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid
PubChem CID122591081
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid
SMILESO=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@H]3CC[C@@]1(C3)C2
InChIInChI=1S/C21H20N2O5/c24-17-15(20(26)27)10-22-12-21-7-6-14(8-21)9-23(21)19(25)16(22)18(17)28-11-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,26,27)/t14-,21+/m0/s1
InChIKeyQERPVLPCCZNVKX-LHSJRXKWSA-N
XLogP2.13
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid with MolForge

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Related Compounds

potassium;tert-butyl (1R,4S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1R,12S)-N-[(2,4-difluorophenyl)methyl]-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide;bis((1R,12S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide);(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid;ethyl 6-acetyl-4-oxo-5-phenylmethoxypyran-3-carboxylate;ethyl (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylate;methane;hydroxide
CID 160746245
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973
(1S,10S)-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxylic acid
CID 163235159
(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
CID 70368615
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 158692685
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326
(3R)-13-acetyl-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 159448322
(3R)-7-acetyl-3-benzhydryl-9-phenylmethoxy-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione
CID 58067139
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
CID 90479935
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid?
The IUPAC name of (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid (CID 122591081) is (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid.
What is the SMILES notation for (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid?
The canonical SMILES for (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid is O=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@H]3CC[C@@]1(C3)C2.
What is the InChIKey of (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid?
The InChIKey is QERPVLPCCZNVKX-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-17-15(20(26)27)10-22-12-21-7-6-14(8-21)9-23(21)19(25)16(22)18(17)28-11-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,26,27)/t14-,21+/m0/s1.
What are the key properties of (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid?
(1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-6,9-dioxo-7-phenylmethoxy-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxylic acid is sourced from PubChem (CID 122591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).