(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

C26H28N2O3S — CID 134794832

IUPAC(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)c1
InChIInChI=1S/C26H28N2O3S/c1-30-21-7-4-6-20(18-21)25(29)27-14-11-26(12-15-27)13-16-28(19-22-8-5-17-32-22)23-9-2-3-10-24(23)31-26/h2-10,17-18H,11-16,19H2,1H3
InChIKeyITVLXNGTUJSDGT-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.22
Rot. Bonds4

About (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 134794832) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID134794832
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)c1
InChIInChI=1S/C26H28N2O3S/c1-30-21-7-4-6-20(18-21)25(29)27-14-11-26(12-15-27)13-16-28(19-22-8-5-17-32-22)23-9-2-3-10-24(23)31-26/h2-10,17-18H,11-16,19H2,1H3
InChIKeyITVLXNGTUJSDGT-UHFFFAOYSA-N
XLogP5.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 134794832) is (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is COc1cccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)c1.
What is the InChIKey of (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is ITVLXNGTUJSDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-30-21-7-4-6-20(18-21)25(29)27-14-11-26(12-15-27)13-16-28(19-22-8-5-17-32-22)23-9-2-3-10-24(23)31-26/h2-10,17-18H,11-16,19H2,1H3.
What are the key properties of (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
(3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 448.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134794832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).