N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide

C24H27N5O2 — CID 90091677

IUPACN-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1ccncn1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)28-23(30)22-19-14-25-11-9-21(19)31-13-12-29(22)15-17-6-4-5-7-18(17)20-8-10-26-16-27-20/h4-11,14,16,22H,12-13,15H2,1-3H3,(H,28,30)
InChIKeyLOMHVBXPNXWEFJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.39
Rot. Bonds4

About N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide

N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide (PubChem CID 90091677) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
PubChem CID90091677
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1ccncn1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)28-23(30)22-19-14-25-11-9-21(19)31-13-12-29(22)15-17-6-4-5-7-18(17)20-8-10-26-16-27-20/h4-11,14,16,22H,12-13,15H2,1-3H3,(H,28,30)
InChIKeyLOMHVBXPNXWEFJ-UHFFFAOYSA-N
XLogP3.39
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Ethoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
CID 45379716
4-(4-Ethoxyanilino)-3,5,10,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
CID 45379814
N-(cyclopropylmethyl)-2-[methyl(2-phenylethyl)amino]-6-pyridin-3-yloxypyrimidine-4-carboxamide
CID 153321129
4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134809287
N-[(6-benzyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-7-yl)methyl]-2-pyridin-2-ylacetamide
CID 134810634
N-tert-butyl-6-[[2-(2-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
CID 90091491
N-tert-butyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
CID 90091512
N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
CID 90091559
N-tert-butyl-4-[[2-(2-fluorophenyl)phenyl]methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide
CID 90091566
N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide
CID 90091583
N-tert-butyl-6-[[2-(4-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide
CID 90091617
N-tert-butyl-6-[[2-(4-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
CID 90091630

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide (CID 90091677) is N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2cnccc2OCCN1Cc1ccccc1-c1ccncn1.
What is the InChIKey of N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
The InChIKey is LOMHVBXPNXWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24(2,3)28-23(30)22-19-14-25-11-9-21(19)31-13-12-29(22)15-17-6-4-5-7-18(17)20-8-10-26-16-27-20/h4-11,14,16,22H,12-13,15H2,1-3H3,(H,28,30).
What are the key properties of N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide?
N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-pyrimidin-4-ylphenyl)methyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 90091677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).