(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one

C19H22N2O2 — CID 101351230

IUPAC(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCO[C@H]1C(=O)N2CCC[C@H]2CN[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C19H22N2O2/c1-23-18-17(20-12-16-7-4-10-21(16)19(18)22)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16-18,20H,4,7,10,12H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAMXGMANGVAUEQL-OKZBNKHCSA-N
MW310.40 g/mol
LogP2.49
Rot. Bonds2

About (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one

(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 101351230) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID101351230
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCO[C@H]1C(=O)N2CCC[C@H]2CN[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C19H22N2O2/c1-23-18-17(20-12-16-7-4-10-21(16)19(18)22)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16-18,20H,4,7,10,12H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAMXGMANGVAUEQL-OKZBNKHCSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one with MolForge

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Related Compounds

2-[(3R,4S,10aS)-3-naphthalen-2-yl-5-oxo-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-4-yl]isoindole-1,3-dione
CID 101351228
(2S,3S)-2,3-dinaphthalen-2-ylpiperazine
CID 11175156
1-(azetidin-3-yl)-4-naphthalen-2-ylimidazolidin-2-one
CID 116978947
(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11122155
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
methyl 1-naphthalen-2-yl-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 134925617
2-methyl-3-naphthalen-2-yl-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 20653576
(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
CID 71124222
2-[(1S,5R,6S,7R)-7-naphthalen-2-yl-6-bicyclo[3.2.0]heptanyl]naphthalene
CID 101353270
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate
CID 11737330
3,4-dinaphthalen-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 139265408

Frequently Asked Questions

What is the IUPAC name of (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one (CID 101351230) is (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one is CO[C@H]1C(=O)N2CCC[C@H]2CN[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is AMXGMANGVAUEQL-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-18-17(20-12-16-7-4-10-21(16)19(18)22)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16-18,20H,4,7,10,12H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one?
(3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 310.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9aS)-4-methoxy-3-naphthalen-2-yl-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 101351230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).