(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol

C19H18F2N4O3S — CID 140905142

IUPAC(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol
SMILES[N-]=[N+]=N[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@H]1O
InChIInChI=1S/C19H18F2N4O3S/c20-13-3-5-16-11(7-13)1-2-12-8-14(21)4-6-17(12)25(16)18-10-29(27,28)9-15(19(18)26)23-24-22/h3-8,15,18-19,26H,1-2,9-10H2/t15-,18+,19+/m1/s1
InChIKeyWZUKTAMDJJBIHY-MNEFBYGVSA-N
MW420.44 g/mol
LogP3.04
Rot. Bonds2

About (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol

(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol (PubChem CID 140905142) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol
PubChem CID140905142
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol
SMILES[N-]=[N+]=N[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@H]1O
InChIInChI=1S/C19H18F2N4O3S/c20-13-3-5-16-11(7-13)1-2-12-8-14(21)4-6-17(12)25(16)18-10-29(27,28)9-15(19(18)26)23-24-22/h3-8,15,18-19,26H,1-2,9-10H2/t15-,18+,19+/m1/s1
InChIKeyWZUKTAMDJJBIHY-MNEFBYGVSA-N
XLogP3.04
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol (CID 140905142) is (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol is [N-]=[N+]=N[C@@H]1CS(=O)(=O)C[C@H](N2c3ccc(F)cc3CCc3cc(F)ccc32)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol?
The InChIKey is WZUKTAMDJJBIHY-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c20-13-3-5-16-11(7-13)1-2-12-8-14(21)4-6-17(12)25(16)18-10-29(27,28)9-15(19(18)26)23-24-22/h3-8,15,18-19,26H,1-2,9-10H2/t15-,18+,19+/m1/s1.
What are the key properties of (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol?
(3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol has a molecular weight of 420.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-azido-5-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 140905142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).