(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

C21H20N2O5 — CID 163235159

IUPAC(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
SMILESC[C@H]1C=CC[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)O)cn12
InChIInChI=1S/C21H20N2O5/c1-13-6-5-9-15-10-22(13)20(25)17-19(28-12-14-7-3-2-4-8-14)18(24)16(21(26)27)11-23(15)17/h2-8,11,13,15H,9-10,12H2,1H3,(H,26,27)/t13-,15-/m0/s1
InChIKeyHLRCBAGQYRLBRV-ZFWWWQNUSA-N
MW380.40 g/mol
LogP2.47
Rot. Bonds4

About (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

(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 (PubChem CID 163235159) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163235159
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(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
SMILESC[C@H]1C=CC[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)O)cn12
InChIInChI=1S/C21H20N2O5/c1-13-6-5-9-15-10-22(13)20(25)17-19(28-12-14-7-3-2-4-8-14)18(24)16(21(26)27)11-23(15)17/h2-8,11,13,15H,9-10,12H2,1H3,(H,26,27)/t13-,15-/m0/s1
InChIKeyHLRCBAGQYRLBRV-ZFWWWQNUSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-formyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155145550
(1R,10S,13S)-13-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235162
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
[(1R,10S,13R)-10-methyl-5,8-dioxo-6-phenylmethoxy-4-[(2,4,6-trifluorophenyl)methylcarbamoyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-trien-13-yl] benzoate
CID 163235107
(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
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-(trideuteriomethoxy)-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235271
(1'R,5R,10'S)-2-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-10'-methyl-5',8'-dioxo-6'-phenylmethoxyspiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene]-4'-carboxamide
CID 170170259
(2S,3R)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;bis((2S,3S)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione);(2S,3S)-2-benzhydryl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid;(2S,3S)-2-benzhydryl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 160989222
(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide
CID 170283690
(1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 170284875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C=CC[C@H]2CN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)O)cn12.
What is the InChIKey of (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?
The InChIKey is HLRCBAGQYRLBRV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-6-5-9-15-10-22(13)20(25)17-19(28-12-14-7-3-2-4-8-14)18(24)16(21(26)27)11-23(15)17/h2-8,11,13,15H,9-10,12H2,1H3,(H,26,27)/t13-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163235159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).