(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C30H34FN9O4 — CID 131894496

IUPAC(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn(-c3ccccc3)nn2)CCNC1=O
InChIInChI=1S/C30H34FN9O4/c1-20(2)16-25-29(42)32-11-13-38(30(43)26-19-40(37-35-26)23-6-4-3-5-7-23)12-10-22-18-39(36-34-22)14-15-44-27-9-8-21(31)17-24(27)28(41)33-25/h3-9,17-20,25H,10-16H2,1-2H3,(H,32,42)(H,33,41)/t25-/m1/s1
InChIKeyUYKAIDGEPWKVSO-RUZDIDTESA-N
MW603.66 g/mol
LogP2.04
Rot. Bonds4

About (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131894496) has the molecular formula C30H34FN9O4 and a molecular weight of 603.66 g/mol. Its IUPAC name is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

Compound Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
PubChem CID131894496
Molecular FormulaC30H34FN9O4
Molecular Weight603.66 g/mol
Exact Mass603.27
IUPAC Name(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn(-c3ccccc3)nn2)CCNC1=O
InChIInChI=1S/C30H34FN9O4/c1-20(2)16-25-29(42)32-11-13-38(30(43)26-19-40(37-35-26)23-6-4-3-5-7-23)12-10-22-18-39(36-34-22)14-15-44-27-9-8-21(31)17-24(27)28(41)33-25/h3-9,17-20,25H,10-16H2,1-2H3,(H,32,42)(H,33,41)/t25-/m1/s1
InChIKeyUYKAIDGEPWKVSO-RUZDIDTESA-N
XLogP2.04
TPSA149.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (2-furan-2-yl-ethyl)-amide
CID 646592
1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 53382717
5-[[5-methyl-4-[4-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 171616740
1-[1-(4-fluorophenyl)propyl]-N-[2-(furan-2-yl)ethyl]triazole-4-carboxamide
CID 6488122
(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
CID 56683921
5-Fluoro-1-[3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]propyl]indole-2,3-dione
CID 172458073
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide
CID 54631404
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide
CID 54631565
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide
CID 54633341
N-(1-(1-(3,4-dimethylphenyl)-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl)-2-ethoxybenzamide
CID 49665449
(4S)-4-(4-{1-[(2-methoxybenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide
CID 56740743

Frequently Asked Questions

What is the IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The IUPAC name of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131894496) is (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.
What is the SMILES notation for (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The canonical SMILES for (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)c2cn(-c3ccccc3)nn2)CCNC1=O.
What is the InChIKey of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
The InChIKey is UYKAIDGEPWKVSO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34FN9O4/c1-20(2)16-25-29(42)32-11-13-38(30(43)26-19-40(37-35-26)23-6-4-3-5-7-23)12-10-22-18-39(36-34-22)14-15-44-27-9-8-21(31)17-24(27)28(41)33-25/h3-9,17-20,25H,10-16H2,1-2H3,(H,32,42)(H,33,41)/t25-/m1/s1.
What are the key properties of (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?
(13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 603.66 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-8-fluoro-13-(2-methylpropyl)-18-(1-phenyltriazole-4-carbonyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131894496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).