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

C22H31N3O3 — CID 97440850

IUPAC[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C22H31N3O3/c1-2-23-12-9-22(21(27)25-14-16-28-17-15-25)10-13-24(11-8-19(22)23)20(26)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-,22-/m1/s1
InChIKeyYFNBKYZVMDODKQ-DENIHFKCSA-N
MW385.51 g/mol
LogP1.86
Rot. Bonds3

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

[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone (PubChem CID 97440850) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
PubChem CID97440850
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C22H31N3O3/c1-2-23-12-9-22(21(27)25-14-16-28-17-15-25)10-13-24(11-8-19(22)23)20(26)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-,22-/m1/s1
InChIKeyYFNBKYZVMDODKQ-DENIHFKCSA-N
XLogP1.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(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
[(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
1-benzoyl-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
CID 136528098
phenyl-(4-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110131063
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
(4-benzoylpiperazin-1-yl)-[(2S)-1-ethylpiperidin-2-yl]methanone
CID 59105173
(E)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-phenylpent-2-en-1-one
CID 110619017
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
[(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
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
2-[(3R)-1'-benzoylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-1-morpholin-4-ylethanone
CID 164632379

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone?
The IUPAC name of [(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) is [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone?
The canonical SMILES for [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone is CCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone?
The InChIKey is YFNBKYZVMDODKQ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-23-12-9-22(21(27)25-14-16-28-17-15-25)10-13-24(11-8-19(22)23)20(26)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/t19-,22-/m1/s1.
What are the key properties of [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone?
[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone has a molecular weight of 385.51 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone is sourced from PubChem (CID 97440850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).