N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide

C23H30N4O2 — CID 134789499

IUPACN-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2OC2(CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C23H30N4O2/c1-18(2)25-22(28)27-16-20-5-3-4-6-21(20)29-23(17-27)9-13-26(14-10-23)15-19-7-11-24-12-8-19/h3-8,11-12,18H,9-10,13-17H2,1-2H3,(H,25,28)
InChIKeyBKMAXXDEUMFPSG-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.43
Rot. Bonds3

About N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide

N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide (PubChem CID 134789499) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
PubChem CID134789499
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2OC2(CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C23H30N4O2/c1-18(2)25-22(28)27-16-20-5-3-4-6-21(20)29-23(17-27)9-13-26(14-10-23)15-19-7-11-24-12-8-19/h3-8,11-12,18H,9-10,13-17H2,1-2H3,(H,25,28)
InChIKeyBKMAXXDEUMFPSG-UHFFFAOYSA-N
XLogP3.43
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide?
The IUPAC name of N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide (CID 134789499) is N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide?
The canonical SMILES for N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide is CC(C)NC(=O)N1Cc2ccccc2OC2(CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide?
The InChIKey is BKMAXXDEUMFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-18(2)25-22(28)27-16-20-5-3-4-6-21(20)29-23(17-27)9-13-26(14-10-23)15-19-7-11-24-12-8-19/h3-8,11-12,18H,9-10,13-17H2,1-2H3,(H,25,28).
What are the key properties of N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide?
N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide is sourced from PubChem (CID 134789499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).