3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride

C28H28ClF2N3O2 — CID 45260539

IUPAC3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2n1CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C28H27F2N3O2.ClH/c29-19-7-10-21(11-8-19)33-24-12-9-20(30)17-22(24)23-18-31(16-13-25(23)33)14-3-4-15-32-26-5-1-2-6-27(26)35-28(32)34;/h1-2,5-12,17,23,25H,3-4,13-16,18H2;1H/t23?,25-;/m1./s1
InChIKeyGLRGCFYTUBZYFI-FDFNWHSHSA-N
MW512.00 g/mol
LogP6.08
Rot. Bonds6

About 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride

3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 45260539) has the molecular formula C28H28ClF2N3O2 and a molecular weight of 512.00 g/mol. Its IUPAC name is 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride
PubChem CID45260539
Molecular FormulaC28H28ClF2N3O2
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Name3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2n1CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C28H27F2N3O2.ClH/c29-19-7-10-21(11-8-19)33-24-12-9-20(30)17-22(24)23-18-31(16-13-25(23)33)14-3-4-15-32-26-5-1-2-6-27(26)35-28(32)34;/h1-2,5-12,17,23,25H,3-4,13-16,18H2;1H/t23?,25-;/m1./s1
InChIKeyGLRGCFYTUBZYFI-FDFNWHSHSA-N
XLogP6.08
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride (CID 45260539) is 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride is Cl.O=c1oc2ccccc2n1CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is GLRGCFYTUBZYFI-FDFNWHSHSA-N. The full InChI is InChI=1S/C28H27F2N3O2.ClH/c29-19-7-10-21(11-8-19)33-24-12-9-20(30)17-22(24)23-18-31(16-13-25(23)33)14-3-4-15-32-26-5-1-2-6-27(26)35-28(32)34;/h1-2,5-12,17,23,25H,3-4,13-16,18H2;1H/t23?,25-;/m1./s1.
What are the key properties of 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride?
3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 512.00 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 45260539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).