[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone

C21H31N3O3 — CID 124813535

IUPAC[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCOc1ccc2c(c1)CN(C(=O)[C@H]1CCCN1)C[C@]1(CCCN(C)CC1)O2
InChIInChI=1S/C21H31N3O3/c1-23-11-4-8-21(9-12-23)15-24(20(25)18-5-3-10-22-18)14-16-13-17(26-2)6-7-19(16)27-21/h6-7,13,18,22H,3-5,8-12,14-15H2,1-2H3/t18-,21-/m1/s1
InChIKeyPLKTWAMSIWBKKL-WIYYLYMNSA-N
MW373.50 g/mol
LogP2.02
Rot. Bonds2

About [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone

[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 124813535) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID124813535
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCOc1ccc2c(c1)CN(C(=O)[C@H]1CCCN1)C[C@]1(CCCN(C)CC1)O2
InChIInChI=1S/C21H31N3O3/c1-23-11-4-8-21(9-12-23)15-24(20(25)18-5-3-10-22-18)14-16-13-17(26-2)6-7-19(16)27-21/h6-7,13,18,22H,3-5,8-12,14-15H2,1-2H3/t18-,21-/m1/s1
InChIKeyPLKTWAMSIWBKKL-WIYYLYMNSA-N
XLogP2.02
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone with MolForge

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Related Compounds

1-[2-(7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 110234547
7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 110234562
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 114715390
(2S)-4-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 95854154
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119313382
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114710834
6-methoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]
CID 141173693
6-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 59620250
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119282011
1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 46966298
6-oxa-2-azaspiro[4.5]decan-2-yl-[(2S)-pyrrolidin-2-yl]methanone
CID 155905775
[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 124813535) is [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone is COc1ccc2c(c1)CN(C(=O)[C@H]1CCCN1)C[C@]1(CCCN(C)CC1)O2.
What is the InChIKey of [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is PLKTWAMSIWBKKL-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23-11-4-8-21(9-12-23)15-24(20(25)18-5-3-10-22-18)14-16-13-17(26-2)6-7-19(16)27-21/h6-7,13,18,22H,3-5,8-12,14-15H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 124813535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).