(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one

C27H28ClNO4 — CID 98467339

IUPAC(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
SMILESCc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3
InChIInChI=1S/C27H28ClNO4/c1-15-11-16(2)14-29(13-15)26(31)25-17(3)23-21(32-25)9-10-22-24(23)20(30)12-27(4,33-22)18-5-7-19(28)8-6-18/h5-10,15-16H,11-14H2,1-4H3/t15-,16-,27+/m1/s1
InChIKeyBFNPSYCMXOIIKP-JQQNFUDXSA-N
MW465.98 g/mol
LogP6.39
Rot. Bonds2

About (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one

(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one (PubChem CID 98467339) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
PubChem CID98467339
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
SMILESCc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3
InChIInChI=1S/C27H28ClNO4/c1-15-11-16(2)14-29(13-15)26(31)25-17(3)23-21(32-25)9-10-22-24(23)20(30)12-27(4,33-22)18-5-7-19(28)8-6-18/h5-10,15-16H,11-14H2,1-4H3/t15-,16-,27+/m1/s1
InChIKeyBFNPSYCMXOIIKP-JQQNFUDXSA-N
XLogP6.39
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one?
The IUPAC name of (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one (CID 98467339) is (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one is Cc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one?
The InChIKey is BFNPSYCMXOIIKP-JQQNFUDXSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-15-11-16(2)14-29(13-15)26(31)25-17(3)23-21(32-25)9-10-22-24(23)20(30)12-27(4,33-22)18-5-7-19(28)8-6-18/h5-10,15-16H,11-14H2,1-4H3/t15-,16-,27+/m1/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one?
(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one has a molecular weight of 465.98 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one is sourced from PubChem (CID 98467339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).