(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

C29H31ClFN5O5 — CID 157011880

IUPAC(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccc(Cl)cc1F)CC(=O)N[C@H]1CN(C(=O)c3cc(C)n(C)n3)C[C@H]21
InChIInChI=1S/C29H31ClFN5O5/c1-17-11-23(33-34(17)2)29(39)36-14-21-18-5-8-25(40-3)26(12-18)41-10-4-9-35(16-27(37)32-24(21)15-36)28(38)20-7-6-19(30)13-22(20)31/h5-8,11-13,21,24H,4,9-10,14-16H2,1-3H3,(H,32,37)/t21-,24+/m1/s1
InChIKeyMBJBSVLQPHOKDI-QPPBQGQZSA-N
MW584.05 g/mol
LogP3.18
Rot. Bonds3

About (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one

(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (PubChem CID 157011880) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
PubChem CID157011880
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Name(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
SMILESCOc1ccc2cc1OCCCN(C(=O)c1ccc(Cl)cc1F)CC(=O)N[C@H]1CN(C(=O)c3cc(C)n(C)n3)C[C@H]21
InChIInChI=1S/C29H31ClFN5O5/c1-17-11-23(33-34(17)2)29(39)36-14-21-18-5-8-25(40-3)26(12-18)41-10-4-9-35(16-27(37)32-24(21)15-36)28(38)20-7-6-19(30)13-22(20)31/h5-8,11-13,21,24H,4,9-10,14-16H2,1-3H3,(H,32,37)/t21-,24+/m1/s1
InChIKeyMBJBSVLQPHOKDI-QPPBQGQZSA-N
XLogP3.18
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one with MolForge

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Related Compounds

(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 162632246
(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157016478
17-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137343459
(2R,6S)-14-hydroxy-18-methoxy-4-(3-methylimidazole-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155918693
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918323
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 139599136
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869
4-(4-chloro-2-fluorobenzoyl)piperazine-2,6-dione
CID 66084168
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135120341
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The IUPAC name of (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one (CID 157011880) is (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one.
What is the SMILES notation for (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The canonical SMILES for (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is COc1ccc2cc1OCCCN(C(=O)c1ccc(Cl)cc1F)CC(=O)N[C@H]1CN(C(=O)c3cc(C)n(C)n3)C[C@H]21.
What is the InChIKey of (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
The InChIKey is MBJBSVLQPHOKDI-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-17-11-23(33-34(17)2)29(39)36-14-21-18-5-8-25(40-3)26(12-18)41-10-4-9-35(16-27(37)32-24(21)15-36)28(38)20-7-6-19(30)13-22(20)31/h5-8,11-13,21,24H,4,9-10,14-16H2,1-3H3,(H,32,37)/t21-,24+/m1/s1.
What are the key properties of (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one?
(2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one has a molecular weight of 584.05 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-10-(4-chloro-2-fluorobenzoyl)-4-(1,5-dimethylpyrazole-3-carbonyl)-16-methoxy-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one is sourced from PubChem (CID 157011880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).