(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C21H26N2O3 — CID 97419376

IUPAC(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cccc(CN2CCO[C@H]3CN(Cc4ccoc4)CC[C@H]3C2=O)c1
InChIInChI=1S/C21H26N2O3/c1-16-3-2-4-17(11-16)13-23-8-10-26-20-14-22(7-5-19(20)21(23)24)12-18-6-9-25-15-18/h2-4,6,9,11,15,19-20H,5,7-8,10,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyPVHIGKJEHVABDW-UXHICEINSA-N
MW354.45 g/mol
LogP2.84
Rot. Bonds4

About (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419376) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419376
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESCc1cccc(CN2CCO[C@H]3CN(Cc4ccoc4)CC[C@H]3C2=O)c1
InChIInChI=1S/C21H26N2O3/c1-16-3-2-4-17(11-16)13-23-8-10-26-20-14-22(7-5-19(20)21(23)24)12-18-6-9-25-15-18/h2-4,6,9,11,15,19-20H,5,7-8,10,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyPVHIGKJEHVABDW-UXHICEINSA-N
XLogP2.84
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419381
2-methyl-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]morpholine
CID 60543071
4-benzyl-7-[(6-methoxy-3-pyridinyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134810836
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-2,3,5a,6,7,8,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 97419386
(5aS,9aR)-4-methyl-7-[(3-methylphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146069994
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
CID 114682467
methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
CID 10658150
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97419376) is (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is Cc1cccc(CN2CCO[C@H]3CN(Cc4ccoc4)CC[C@H]3C2=O)c1.
What is the InChIKey of (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is PVHIGKJEHVABDW-UXHICEINSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-3-2-4-17(11-16)13-23-8-10-26-20-14-22(7-5-19(20)21(23)24)12-18-6-9-25-15-18/h2-4,6,9,11,15,19-20H,5,7-8,10,12-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).