(4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C27H21FN2O4 — CID 1044320

About (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1044320) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 1044320
• Molecular Formula: C27H21FN2O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.15
• IUPAC Name: (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C27H21FN2O4/c28-21-5-2-1-4-17(21)15-33-19-9-7-16(8-10-19)25-20(14-29)27(30)34-24-13-18(12-22(31)26(24)25)23-6-3-11-32-23/h1-11,18,25H,12-13,15,30H2/t18-,25+/m1/s1
• InChIKey: NYSGGFRKPIZDPS-CJAUYULYSA-N
• XLogP: 5.21
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1044320) is (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OCc2ccccc2F)cc1.

What is the InChIKey of (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is NYSGGFRKPIZDPS-CJAUYULYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c28-21-5-2-1-4-17(21)15-33-19-9-7-16(8-10-19)25-20(14-29)27(30)34-24-13-18(12-22(31)26(24)25)23-6-3-11-32-23/h1-11,18,25H,12-13,15,30H2/t18-,25+/m1/s1.

What are the key properties of (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 456.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1044320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).