1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one

C18H31N3O3 — CID 97440825

IUPAC1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H31N3O3/c1-14(2)16(22)20-7-4-15-18(6-9-20,5-8-19(15)3)17(23)21-10-12-24-13-11-21/h14-15H,4-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyUKPGWQPLABIVEJ-CRAIPNDOSA-N
MW337.46 g/mol
LogP0.81
Rot. Bonds2

About 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one

1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one (PubChem CID 97440825) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
PubChem CID97440825
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H31N3O3/c1-14(2)16(22)20-7-4-15-18(6-9-20,5-8-19(15)3)17(23)21-10-12-24-13-11-21/h14-15H,4-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyUKPGWQPLABIVEJ-CRAIPNDOSA-N
XLogP0.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155901432
(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
CID 125239924
[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155858088
[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
CID 97440850
[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone
CID 97440857
(3aR,8aR)-1-ethyl-N-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022019
1-[4-[4-(aminomethyl)oxane-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 115439212
[(4aR,8aR)-1-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4-difluorophenyl)methanone
CID 138381441
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-methyl-1-[4-(oxan-4-ylmethylamino)piperidin-1-yl]propan-1-one
CID 62386340
2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid
CID 3095235

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one (CID 97440825) is 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one?
The InChIKey is UKPGWQPLABIVEJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14(2)16(22)20-7-4-15-18(6-9-20,5-8-19(15)3)17(23)21-10-12-24-13-11-21/h14-15H,4-13H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one?
1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97440825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).