[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

C31H29N5O2 — CID 46076596

IUPAC[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C31H29N5O2/c1-22-11-8-9-16-25(22)31(37)36-18-10-17-35(19-20-36)29-27-28(24-14-6-3-7-15-24)34-38-30(27)33-26(32-29)21-23-12-4-2-5-13-23/h2-9,11-16H,10,17-21H2,1H3
InChIKeyAYIBHYSYFUWZRT-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.54
Rot. Bonds5

About [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 46076596) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
PubChem CID46076596
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C31H29N5O2/c1-22-11-8-9-16-25(22)31(37)36-18-10-17-35(19-20-36)29-27-28(24-14-6-3-7-15-24)34-38-30(27)33-26(32-29)21-23-12-4-2-5-13-23/h2-9,11-16H,10,17-21H2,1H3
InChIKeyAYIBHYSYFUWZRT-UHFFFAOYSA-N
XLogP5.54
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 46076336
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 42874949
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814
[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42875013
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
CID 42874963
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46076369
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924

Frequently Asked Questions

What is the IUPAC name of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (CID 46076596) is [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1.
What is the InChIKey of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is AYIBHYSYFUWZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-22-11-8-9-16-25(22)31(37)36-18-10-17-35(19-20-36)29-27-28(24-14-6-3-7-15-24)34-38-30(27)33-26(32-29)21-23-12-4-2-5-13-23/h2-9,11-16H,10,17-21H2,1H3.
What are the key properties of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 503.61 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 46076596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).