(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C23H26ClNO3 — CID 71455204

IUPAC(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(Cl)cc3)C[C@@H]1O2
InChIInChI=1S/C23H26ClNO3/c1-14(12-25-13-16-3-7-19(24)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1
InChIKeyJFXKAKOGDNCJMH-FKQPOWTQSA-N
MW399.92 g/mol
LogP4.97
Rot. Bonds5

About (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 71455204) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID71455204
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(Cl)cc3)C[C@@H]1O2
InChIInChI=1S/C23H26ClNO3/c1-14(12-25-13-16-3-7-19(24)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1
InChIKeyJFXKAKOGDNCJMH-FKQPOWTQSA-N
XLogP4.97
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 71455204) is (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNCc3ccc(Cl)cc3)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is JFXKAKOGDNCJMH-FKQPOWTQSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-14(12-25-13-16-3-7-19(24)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1.
What are the key properties of (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 399.92 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-[1-[(4-chlorophenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 71455204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).