N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide

C27H30N4O2 — CID 90091569

IUPACN-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
SMILESO=C(NC1CCCCC1)C1c2cncnc2OCCN1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H30N4O2/c32-26(30-23-12-5-2-6-13-23)25-24-17-28-19-29-27(24)33-15-14-31(25)18-20-8-7-11-22(16-20)21-9-3-1-4-10-21/h1,3-4,7-11,16-17,19,23,25H,2,5-6,12-15,18H2,(H,30,32)
InChIKeyXKZGUIOELQXGEV-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.53
Rot. Bonds5

About N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide

N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide (PubChem CID 90091569) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
PubChem CID90091569
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide
SMILESO=C(NC1CCCCC1)C1c2cncnc2OCCN1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H30N4O2/c32-26(30-23-12-5-2-6-13-23)25-24-17-28-19-29-27(24)33-15-14-31(25)18-20-8-7-11-22(16-20)21-9-3-1-4-10-21/h1,3-4,7-11,16-17,19,23,25H,2,5-6,12-15,18H2,(H,30,32)
InChIKeyXKZGUIOELQXGEV-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The IUPAC name of N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide (CID 90091569) is N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The canonical SMILES for N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide is O=C(NC1CCCCC1)C1c2cncnc2OCCN1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
The InChIKey is XKZGUIOELQXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26(30-23-12-5-2-6-13-23)25-24-17-28-19-29-27(24)33-15-14-31(25)18-20-8-7-11-22(16-20)21-9-3-1-4-10-21/h1,3-4,7-11,16-17,19,23,25H,2,5-6,12-15,18H2,(H,30,32).
What are the key properties of N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide?
N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[(3-phenylphenyl)methyl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 90091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).