(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C30H34F3NO3 — CID 58392714

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H34F3NO3/c1-27-9-8-20(35)11-23(27)24(32)12-22-21-10-19-16-34(15-18-6-4-3-5-7-18)17-29(19,26(37)14-31)28(21,2)13-25(36)30(22,27)33/h3-9,11,19,21-22,24-25,36H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-/m0/s1
InChIKeyDHQQSWDIDDUETJ-FCQBLWMMSA-N
MW513.60 g/mol
LogP4.57
Rot. Bonds4

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 58392714) has the molecular formula C30H34F3NO3 and a molecular weight of 513.60 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID58392714
Molecular FormulaC30H34F3NO3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H34F3NO3/c1-27-9-8-20(35)11-23(27)24(32)12-22-21-10-19-16-34(15-18-6-4-3-5-7-18)17-29(19,26(37)14-31)28(21,2)13-25(36)30(22,27)33/h3-9,11,19,21-22,24-25,36H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-/m0/s1
InChIKeyDHQQSWDIDDUETJ-FCQBLWMMSA-N
XLogP4.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 58392714) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is DHQQSWDIDDUETJ-FCQBLWMMSA-N. The full InChI is InChI=1S/C30H34F3NO3/c1-27-9-8-20(35)11-23(27)24(32)12-22-21-10-19-16-34(15-18-6-4-3-5-7-18)17-29(19,26(37)14-31)28(21,2)13-25(36)30(22,27)33/h3-9,11,19,21-22,24-25,36H,10,12-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 513.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 58392714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).