ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

C27H31N3O4 — CID 42484451

IUPACethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)CC1
InChIInChI=1S/C27H31N3O4/c1-3-33-27(31)29-10-8-23(9-11-29)30-12-13-34-26-22(18-30)15-20(16-25(26)32-2)21-14-19-6-4-5-7-24(19)28-17-21/h4-7,14-17,23H,3,8-13,18H2,1-2H3
InChIKeyODFCAHLKIGGWPV-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.73
Rot. Bonds4

About ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (PubChem CID 42484451) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
PubChem CID42484451
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)CC1
InChIInChI=1S/C27H31N3O4/c1-3-33-27(31)29-10-8-23(9-11-29)30-12-13-34-26-22(18-30)15-20(16-25(26)32-2)21-14-19-6-4-5-7-24(19)28-17-21/h4-7,14-17,23H,3,8-13,18H2,1-2H3
InChIKeyODFCAHLKIGGWPV-UHFFFAOYSA-N
XLogP4.73
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
CID 118754784
2-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 42340247
ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42276975
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42480217
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
1-[4-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl]ethanone
CID 25294662
ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 71793846
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate (CID 42484451) is ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)CC1.
What is the InChIKey of ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
The InChIKey is ODFCAHLKIGGWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-33-27(31)29-10-8-23(9-11-29)30-12-13-34-26-22(18-30)15-20(16-25(26)32-2)21-14-19-6-4-5-7-24(19)28-17-21/h4-7,14-17,23H,3,8-13,18H2,1-2H3.
What are the key properties of ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate?
ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 42484451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).