[(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

C21H28ClN3O3 — CID 155901432

IUPAC[(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
SMILESCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3cccc(Cl)c3)CC[C@@H]12
InChIInChI=1S/C21H28ClN3O3/c1-23-9-6-21(20(27)25-11-13-28-14-12-25)7-10-24(8-5-18(21)23)19(26)16-3-2-4-17(22)15-16/h2-4,15,18H,5-14H2,1H3/t18-,21-/m1/s1
InChIKeyPTNYCYQACZKLBW-WIYYLYMNSA-N
MW405.93 g/mol
LogP2.13
Rot. Bonds2

About [(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

[(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 (PubChem CID 155901432) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155901432
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name[(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
SMILESCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3cccc(Cl)c3)CC[C@@H]12
InChIInChI=1S/C21H28ClN3O3/c1-23-9-6-21(20(27)25-11-13-28-14-12-25)7-10-24(8-5-18(21)23)19(26)16-3-2-4-17(22)15-16/h2-4,15,18H,5-14H2,1H3/t18-,21-/m1/s1
InChIKeyPTNYCYQACZKLBW-WIYYLYMNSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[1-(3-chlorobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490514
[(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
[(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
(3-chlorophenyl)-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)methanone
CID 110409260
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(oxan-4-yl)methanesulfonamide
CID 91916201
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
(3-chlorophenyl)-[1-(4-methylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 172890641
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3cccc(Cl)c3)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is PTNYCYQACZKLBW-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-23-9-6-21(20(27)25-11-13-28-14-12-25)7-10-24(8-5-18(21)23)19(26)16-3-2-4-17(22)15-16/h2-4,15,18H,5-14H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 405.93 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155901432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).