4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide

C29H29ClF2N2O5 — CID 165032878

IUPAC4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
SMILESCO[C@H](C[C@@H](C(=O)Cc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C)OC2)C(F)F
InChIInChI=1S/C29H29ClF2N2O5/c1-16-9-19-7-8-21(30)11-22(19)23-12-27(36)34(14-20(23)15-39-16)24(13-26(38-2)28(31)32)25(35)10-17-3-5-18(6-4-17)29(33)37/h3-8,11-12,14,16,24,26,28H,9-10,13,15H2,1-2H3,(H2,33,37)/t16-,24+,26-/m1/s1
InChIKeyMXXPYLRLDCFMGD-PNISEAIOSA-N
MW559.01 g/mol
LogP4.75
Rot. Bonds9

About 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide

4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide (PubChem CID 165032878) has the molecular formula C29H29ClF2N2O5 and a molecular weight of 559.01 g/mol. Its IUPAC name is 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide.

Molecular Properties

Compound Name4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
PubChem CID165032878
Molecular FormulaC29H29ClF2N2O5
Molecular Weight559.01 g/mol
Exact Mass558.17
IUPAC Name4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
SMILESCO[C@H](C[C@@H](C(=O)Cc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C)OC2)C(F)F
InChIInChI=1S/C29H29ClF2N2O5/c1-16-9-19-7-8-21(30)11-22(19)23-12-27(36)34(14-20(23)15-39-16)24(13-26(38-2)28(31)32)25(35)10-17-3-5-18(6-4-17)29(33)37/h3-8,11-12,14,16,24,26,28H,9-10,13,15H2,1-2H3,(H2,33,37)/t16-,24+,26-/m1/s1
InChIKeyMXXPYLRLDCFMGD-PNISEAIOSA-N
XLogP4.75
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803
2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
CID 154954252
4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
CID 154954301
tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
CID 147185011
4-[3-[4-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-(1,4-dioxan-2-yl)-2-oxobutyl]benzoic acid
CID 160717890
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
CID 157456660
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
CID 154954476
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
(4S)-2-[(10R)-15-chloro-4-hydroxy-10-methyl-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(difluoromethoxy)pentanoic acid
CID 154954450
4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide
CID 148633758

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide?
The IUPAC name of 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide (CID 165032878) is 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide.
What is the SMILES notation for 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide?
The canonical SMILES for 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide is CO[C@H](C[C@@H](C(=O)Cc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C)OC2)C(F)F.
What is the InChIKey of 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide?
The InChIKey is MXXPYLRLDCFMGD-PNISEAIOSA-N. The full InChI is InChI=1S/C29H29ClF2N2O5/c1-16-9-19-7-8-21(30)11-22(19)23-12-27(36)34(14-20(23)15-39-16)24(13-26(38-2)28(31)32)25(35)10-17-3-5-18(6-4-17)29(33)37/h3-8,11-12,14,16,24,26,28H,9-10,13,15H2,1-2H3,(H2,33,37)/t16-,24+,26-/m1/s1.
What are the key properties of 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide?
4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide has a molecular weight of 559.01 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide is sourced from PubChem (CID 165032878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).