1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

C29H33Cl2F2NO4 — CID 146634611

IUPAC1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
SMILESC[C@]12C=CCC=C1[C@@H](F)C[C@H]1C3C[C@H]4CN(Cc5c(Cl)cccc5Cl)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H33Cl2F2NO4/c1-26-9-4-3-6-18(26)23(32)11-20-19-10-16-13-34(14-17-21(30)7-5-8-22(17)31)38-29(16,25(37)15-35)27(19,2)12-24(36)28(20,26)33/h4-9,16,19-20,23-24,35-36H,3,10-15H2,1-2H3/t16-,19?,20-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyPRPTWPGSXYPNJY-OISKPLCMSA-N
MW568.49 g/mol
LogP5.41
Rot. Bonds4

About 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (PubChem CID 146634611) has the molecular formula C29H33Cl2F2NO4 and a molecular weight of 568.49 g/mol. Its IUPAC name is 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
PubChem CID146634611
Molecular FormulaC29H33Cl2F2NO4
Molecular Weight568.49 g/mol
Exact Mass567.18
IUPAC Name1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
SMILESC[C@]12C=CCC=C1[C@@H](F)C[C@H]1C3C[C@H]4CN(Cc5c(Cl)cccc5Cl)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H33Cl2F2NO4/c1-26-9-4-3-6-18(26)23(32)11-20-19-10-16-13-34(14-17-21(30)7-5-8-22(17)31)38-29(16,25(37)15-35)27(19,2)12-24(36)28(20,26)33/h4-9,16,19-20,23-24,35-36H,3,10-15H2,1-2H3/t16-,19?,20-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyPRPTWPGSXYPNJY-OISKPLCMSA-N
XLogP5.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (CID 146634611) is 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is C[C@]12C=CCC=C1[C@@H](F)C[C@H]1C3C[C@H]4CN(Cc5c(Cl)cccc5Cl)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The InChIKey is PRPTWPGSXYPNJY-OISKPLCMSA-N. The full InChI is InChI=1S/C29H33Cl2F2NO4/c1-26-9-4-3-6-18(26)23(32)11-20-19-10-16-13-34(14-17-21(30)7-5-8-22(17)31)38-29(16,25(37)15-35)27(19,2)12-24(36)28(20,26)33/h4-9,16,19-20,23-24,35-36H,3,10-15H2,1-2H3/t16-,19?,20-,23-,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone has a molecular weight of 568.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,8R,9S,11S,12R,13S,19S)-6-[(2,6-dichlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 146634611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).