[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid

C30H33ClF2N2O6 — CID 134495401

IUPAC[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)[C@@]12ON(c3ccc(Cl)cc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)O
InChIInChI=1S/C30H33ClF2N2O6/c1-27-9-8-19(36)11-22(27)23(32)12-21-20-10-16-14-35(18-6-4-17(31)5-7-18)41-30(16,25(38)15-34(3)26(39)40)28(20,2)13-24(37)29(21,27)33/h4-9,11,16,20-21,23-24,37H,10,12-15H2,1-3H3,(H,39,40)/t16-,20-,21-,23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyRMANRLKPRQWQRU-QSYKFLSHSA-N
MW591.05 g/mol
LogP4.55
Rot. Bonds4

About [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid

[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid (PubChem CID 134495401) has the molecular formula C30H33ClF2N2O6 and a molecular weight of 591.05 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid
PubChem CID134495401
Molecular FormulaC30H33ClF2N2O6
Molecular Weight591.05 g/mol
Exact Mass590.20
IUPAC Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)[C@@]12ON(c3ccc(Cl)cc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)O
InChIInChI=1S/C30H33ClF2N2O6/c1-27-9-8-19(36)11-22(27)23(32)12-21-20-10-16-14-35(18-6-4-17(31)5-7-18)41-30(16,25(38)15-34(3)26(39)40)28(20,2)13-24(37)29(21,27)33/h4-9,11,16,20-21,23-24,37H,10,12-15H2,1-3H3,(H,39,40)/t16-,20-,21-,23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyRMANRLKPRQWQRU-QSYKFLSHSA-N
XLogP4.55
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.05
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid (CID 134495401) is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)[C@@]12ON(c3ccc(Cl)cc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)O.
What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is RMANRLKPRQWQRU-QSYKFLSHSA-N. The full InChI is InChI=1S/C30H33ClF2N2O6/c1-27-9-8-19(36)11-22(27)23(32)12-21-20-10-16-14-35(18-6-4-17(31)5-7-18)41-30(16,25(38)15-34(3)26(39)40)28(20,2)13-24(37)29(21,27)33/h4-9,11,16,20-21,23-24,37H,10,12-15H2,1-3H3,(H,39,40)/t16-,20-,21-,23-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid?
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 591.05 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 134495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).