N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide

C25H27FN4O2 — CID 90091559

IUPACN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)29-23(31)22-21-14-27-16-28-24(21)32-12-11-30(22)15-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13-14,16,22H,11-12,15H2,1-3H3,(H,29,31)
InChIKeyJQNMZXJIUMFJNJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.13
Rot. Bonds4

About N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide

N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide (PubChem CID 90091559) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
PubChem CID90091559
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O2/c1-25(2,3)29-23(31)22-21-14-27-16-28-24(21)32-12-11-30(22)15-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13-14,16,22H,11-12,15H2,1-3H3,(H,29,31)
InChIKeyJQNMZXJIUMFJNJ-UHFFFAOYSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide (CID 90091559) is N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2cncnc2OCCN1Cc1ccccc1-c1cccc(F)c1.
What is the InChIKey of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The InChIKey is JQNMZXJIUMFJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-25(2,3)29-23(31)22-21-14-27-16-28-24(21)32-12-11-30(22)15-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13-14,16,22H,11-12,15H2,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 90091559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).