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

C20H25N3O — CID 46965684

IUPAC1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1ccncc1)Cc1ccccc1O2
InChIInChI=1S/C20H25N3O/c1-22-12-8-20(9-13-22)16-23(14-17-6-10-21-11-7-17)15-18-4-2-3-5-19(18)24-20/h2-7,10-11H,8-9,12-16H2,1H3
InChIKeyCILYVYARKBHGKC-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.94
Rot. Bonds2

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

1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 46965684) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID46965684
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1ccncc1)Cc1ccccc1O2
InChIInChI=1S/C20H25N3O/c1-22-12-8-20(9-13-22)16-23(14-17-6-10-21-11-7-17)15-18-4-2-3-5-19(18)24-20/h2-7,10-11H,8-9,12-16H2,1H3
InChIKeyCILYVYARKBHGKC-UHFFFAOYSA-N
XLogP2.94
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (CID 46965684) is 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is CN1CCC2(CC1)CN(Cc1ccncc1)Cc1ccccc1O2.
What is the InChIKey of 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is CILYVYARKBHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-12-8-20(9-13-22)16-23(14-17-6-10-21-11-7-17)15-18-4-2-3-5-19(18)24-20/h2-7,10-11H,8-9,12-16H2,1H3.
What are the key properties of 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 323.44 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 46965684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).