(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one

C21H19NO3 — CID 135004575

IUPAC(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one
SMILESCOc1ccc(N2C(=O)C[C@@H](c3ccco3)[C@@H]3C=CC=CC=C32)cc1
InChIInChI=1S/C21H19NO3/c1-24-16-11-9-15(10-12-16)22-19-7-4-2-3-6-17(19)18(14-21(22)23)20-8-5-13-25-20/h2-13,17-18H,14H2,1H3/t17-,18+/m0/s1
InChIKeyARSZDDURNUYPQX-ZWKOTPCHSA-N
MW333.39 g/mol
LogP4.43
Rot. Bonds3

About (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one

(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one (PubChem CID 135004575) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one.

Molecular Properties

Compound Name(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one
PubChem CID135004575
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one
SMILESCOc1ccc(N2C(=O)C[C@@H](c3ccco3)[C@@H]3C=CC=CC=C32)cc1
InChIInChI=1S/C21H19NO3/c1-24-16-11-9-15(10-12-16)22-19-7-4-2-3-6-17(19)18(14-21(22)23)20-8-5-13-25-20/h2-13,17-18H,14H2,1H3/t17-,18+/m0/s1
InChIKeyARSZDDURNUYPQX-ZWKOTPCHSA-N
XLogP4.43
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one?
The IUPAC name of (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one (CID 135004575) is (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one.
What is the SMILES notation for (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one?
The canonical SMILES for (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one is COc1ccc(N2C(=O)C[C@@H](c3ccco3)[C@@H]3C=CC=CC=C32)cc1.
What is the InChIKey of (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one?
The InChIKey is ARSZDDURNUYPQX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H19NO3/c1-24-16-11-9-15(10-12-16)22-19-7-4-2-3-6-17(19)18(14-21(22)23)20-8-5-13-25-20/h2-13,17-18H,14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one?
(4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one has a molecular weight of 333.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4-(furan-2-yl)-1-(4-methoxyphenyl)-4,4a-dihydro-3H-cyclohepta[b]pyridin-2-one is sourced from PubChem (CID 135004575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).