3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine

C27H20FNS — CID 174440769

IUPAC3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine
SMILESFc1cccc2c1=CC(C1=NSc3ccccc3C=C1)c1c3c(ccc1=2)=CCCC3
InChIInChI=1S/C27H20FNS/c28-24-10-5-9-20-21-14-12-17-6-1-3-8-19(17)27(21)23(16-22(20)24)25-15-13-18-7-2-4-11-26(18)30-29-25/h2,4-7,9-16,23H,1,3,8H2
InChIKeyVWGICMJLPAYKNS-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.28
Rot. Bonds1

About 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine

3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine (PubChem CID 174440769) has the molecular formula C27H20FNS and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine.

Molecular Properties

Compound Name3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine
PubChem CID174440769
Molecular FormulaC27H20FNS
Molecular Weight409.53 g/mol
Exact Mass409.13
IUPAC Name3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine
SMILESFc1cccc2c1=CC(C1=NSc3ccccc3C=C1)c1c3c(ccc1=2)=CCCC3
InChIInChI=1S/C27H20FNS/c28-24-10-5-9-20-21-14-12-17-6-1-3-8-19(17)27(21)23(16-22(20)24)25-15-13-18-7-2-4-11-26(18)30-29-25/h2,4-7,9-16,23H,1,3,8H2
InChIKeyVWGICMJLPAYKNS-UHFFFAOYSA-N
XLogP5.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine?
The IUPAC name of 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine (CID 174440769) is 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine.
What is the SMILES notation for 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine?
The canonical SMILES for 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine is Fc1cccc2c1=CC(C1=NSc3ccccc3C=C1)c1c3c(ccc1=2)=CCCC3.
What is the InChIKey of 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine?
The InChIKey is VWGICMJLPAYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNS/c28-24-10-5-9-20-21-14-12-17-6-1-3-8-19(17)27(21)23(16-22(20)24)25-15-13-18-7-2-4-11-26(18)30-29-25/h2,4-7,9-16,23H,1,3,8H2.
What are the key properties of 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine?
3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine has a molecular weight of 409.53 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-2,3,4,5-tetrahydrochrysen-5-yl)-1,2-benzothiazepine is sourced from PubChem (CID 174440769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).