(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

C25H29FN4O5 — CID 170037751

IUPAC(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCc1cc(F)ccc1CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCCCN12
InChIInChI=1S/C25H29FN4O5/c1-15-11-17(26)8-7-16(15)12-27-24(33)19-14-30-21(23(32)22(19)31)25(34)28(13-18-5-4-10-35-18)20-6-2-3-9-29(20)30/h7-8,11,14,18,20,32H,2-6,9-10,12-13H2,1H3,(H,27,33)/t18-,20-/m0/s1
InChIKeyZFNLRNBMHIQTBZ-ICSRJNTNSA-N
MW484.53 g/mol
LogP2.01
Rot. Bonds5

About (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (PubChem CID 170037751) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
PubChem CID170037751
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCc1cc(F)ccc1CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCCCN12
InChIInChI=1S/C25H29FN4O5/c1-15-11-17(26)8-7-16(15)12-27-24(33)19-14-30-21(23(32)22(19)31)25(34)28(13-18-5-4-10-35-18)20-6-2-3-9-29(20)30/h7-8,11,14,18,20,32H,2-6,9-10,12-13H2,1H3,(H,27,33)/t18-,20-/m0/s1
InChIKeyZFNLRNBMHIQTBZ-ICSRJNTNSA-N
XLogP2.01
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037836
7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 170037645
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
(10R,13R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590685
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
CID 158911665
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (CID 170037751) is (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is Cc1cc(F)ccc1CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCCCN12.
What is the InChIKey of (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is ZFNLRNBMHIQTBZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-15-11-17(26)8-7-16(15)12-27-24(33)19-14-30-21(23(32)22(19)31)25(34)28(13-18-5-4-10-35-18)20-6-2-3-9-29(20)30/h7-8,11,14,18,20,32H,2-6,9-10,12-13H2,1H3,(H,27,33)/t18-,20-/m0/s1.
What are the key properties of (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 170037751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).