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

C19H24N2OS — CID 46965675

IUPAC1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1cccs1)Cc1ccccc1O2
InChIInChI=1S/C19H24N2OS/c1-20-10-8-19(9-11-20)15-21(14-17-6-4-12-23-17)13-16-5-2-3-7-18(16)22-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyRFKVIBDHWZXRHF-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.61
Rot. Bonds2

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

1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 46965675) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID46965675
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1cccs1)Cc1ccccc1O2
InChIInChI=1S/C19H24N2OS/c1-20-10-8-19(9-11-20)15-21(14-17-6-4-12-23-17)13-16-5-2-3-7-18(16)22-19/h2-7,12H,8-11,13-15H2,1H3
InChIKeyRFKVIBDHWZXRHF-UHFFFAOYSA-N
XLogP3.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (CID 46965675) is 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is CN1CCC2(CC1)CN(Cc1cccs1)Cc1ccccc1O2.
What is the InChIKey of 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is RFKVIBDHWZXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-20-10-8-19(9-11-20)15-21(14-17-6-4-12-23-17)13-16-5-2-3-7-18(16)22-19/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 328.48 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 46965675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).