(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C26H28F2N2O5 — CID 66548836

IUPAC(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccnc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H28F2N2O5/c1-23-6-5-16(31)9-19(23)20(27)10-18-17-8-14-13-30(15-4-3-7-29-12-15)35-26(14,22(33)34)24(17,2)11-21(32)25(18,23)28/h3-7,9,12,14,17-18,20-21,32H,8,10-11,13H2,1-2H3,(H,33,34)/t14-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyKYFHXTATCMATDI-XUDGRLIPSA-N
MW486.52 g/mol
LogP3.20
Rot. Bonds2

About (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 66548836) has the molecular formula C26H28F2N2O5 and a molecular weight of 486.52 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
PubChem CID66548836
Molecular FormulaC26H28F2N2O5
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccnc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C26H28F2N2O5/c1-23-6-5-16(31)9-19(23)20(27)10-18-17-8-14-13-30(15-4-3-7-29-12-15)35-26(14,22(33)34)24(17,2)11-21(32)25(18,23)28/h3-7,9,12,14,17-18,20-21,32H,8,10-11,13H2,1-2H3,(H,33,34)/t14-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyKYFHXTATCMATDI-XUDGRLIPSA-N
XLogP3.20
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 66548836) is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The canonical SMILES for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccnc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The InChIKey is KYFHXTATCMATDI-XUDGRLIPSA-N. The full InChI is InChI=1S/C26H28F2N2O5/c1-23-6-5-16(31)9-19(23)20(27)10-18-17-8-14-13-30(15-4-3-7-29-12-15)35-26(14,22(33)34)24(17,2)11-21(32)25(18,23)28/h3-7,9,12,14,17-18,20-21,32H,8,10-11,13H2,1-2H3,(H,33,34)/t14-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 66548836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).