(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

C20H30N2O3 — CID 97388807

IUPAC(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCN1C[C@@H](COCC2CC2)[C@H]2CCN(Cc3ccco3)CC[C@H]2C1=O
InChIInChI=1S/C20H30N2O3/c1-21-11-16(14-24-13-15-4-5-15)18-6-8-22(9-7-19(18)20(21)23)12-17-3-2-10-25-17/h2-3,10,15-16,18-19H,4-9,11-14H2,1H3/t16-,18+,19+/m0/s1
InChIKeyALPOPJAZYHNAEU-QXAKKESOSA-N
MW346.47 g/mol
LogP2.62
Rot. Bonds6

About (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (PubChem CID 97388807) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.

Molecular Properties

Compound Name(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
PubChem CID97388807
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCN1C[C@@H](COCC2CC2)[C@H]2CCN(Cc3ccco3)CC[C@H]2C1=O
InChIInChI=1S/C20H30N2O3/c1-21-11-16(14-24-13-15-4-5-15)18-6-8-22(9-7-19(18)20(21)23)12-17-3-2-10-25-17/h2-3,10,15-16,18-19H,4-9,11-14H2,1H3/t16-,18+,19+/m0/s1
InChIKeyALPOPJAZYHNAEU-QXAKKESOSA-N
XLogP2.62
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one with MolForge

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Related Compounds

3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430
1-(furan-2-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 91664788
(4S,5S)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 124797468
8-(furan-2-ylmethyl)-2-methyl-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662088
1-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53422470
1-(furan-2-ylmethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 86253291
3-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405724
4-cyclohexyloxy-1-(furan-2-ylmethyl)piperidine
CID 75439086
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-(furan-2-ylmethyl)-4-(3-methoxypyrrolidin-1-yl)piperidine
CID 131919672
1-(2,5-dimethylphenyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888258

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The IUPAC name of (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (CID 97388807) is (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.
What is the SMILES notation for (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The canonical SMILES for (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is CN1C[C@@H](COCC2CC2)[C@H]2CCN(Cc3ccco3)CC[C@H]2C1=O.
What is the InChIKey of (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The InChIKey is ALPOPJAZYHNAEU-QXAKKESOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21-11-16(14-24-13-15-4-5-15)18-6-8-22(9-7-19(18)20(21)23)12-17-3-2-10-25-17/h2-3,10,15-16,18-19H,4-9,11-14H2,1H3/t16-,18+,19+/m0/s1.
What are the key properties of (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
(4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,9aR)-4-(cyclopropylmethoxymethyl)-7-(furan-2-ylmethyl)-2-methyl-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is sourced from PubChem (CID 97388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).