(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C31H24F2N6O4S — CID 134464764

IUPAC(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILES[N-]=[N+]=Nc1ccc(COc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)cc1
InChIInChI=1S/C31H24F2N6O4S/c32-23-10-9-20-22(27(23)33)17-44-25-4-2-1-3-21(25)28(20)39-26-16-42-14-13-37(26)31(41)29-30(24(40)11-12-38(29)39)43-15-18-5-7-19(8-6-18)35-36-34/h1-12,26,28H,13-17H2/t26-,28+/m1/s1
InChIKeyTWIRNKPPFCNTPM-IAPPQJPRSA-N
MW614.63 g/mol
LogP5.79
Rot. Bonds5

About (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 134464764) has the molecular formula C31H24F2N6O4S and a molecular weight of 614.63 g/mol. Its IUPAC name is (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID134464764
Molecular FormulaC31H24F2N6O4S
Molecular Weight614.63 g/mol
Exact Mass614.15
IUPAC Name(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILES[N-]=[N+]=Nc1ccc(COc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)cc1
InChIInChI=1S/C31H24F2N6O4S/c32-23-10-9-20-22(27(23)33)17-44-25-4-2-1-3-21(25)28(20)39-26-16-42-14-13-37(26)31(41)29-30(24(40)11-12-38(29)39)43-15-18-5-7-19(8-6-18)35-36-34/h1-12,26,28H,13-17H2/t26-,28+/m1/s1
InChIKeyTWIRNKPPFCNTPM-IAPPQJPRSA-N
XLogP5.79
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 134464764) is (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is [N-]=[N+]=Nc1ccc(COc2c3n(ccc2=O)N([C@@H]2c4ccccc4SCc4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)cc1.
What is the InChIKey of (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is TWIRNKPPFCNTPM-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H24F2N6O4S/c32-23-10-9-20-22(27(23)33)17-44-25-4-2-1-3-21(25)28(20)39-26-16-42-14-13-37(26)31(41)29-30(24(40)11-12-38(29)39)43-15-18-5-7-19(8-6-18)35-36-34/h1-12,26,28H,13-17H2/t26-,28+/m1/s1.
What are the key properties of (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 614.63 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-[(4-azidophenyl)methoxy]-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 134464764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).