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

C34H29N5O2 — CID 42874931

IUPAC[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C34H29N5O2/c40-34(28-18-9-16-25-13-7-8-17-27(25)28)39-20-10-19-38(21-22-39)32-30-31(26-14-5-2-6-15-26)37-41-33(30)36-29(35-32)23-24-11-3-1-4-12-24/h1-9,11-18H,10,19-23H2
InChIKeyMFKBPASLIKYOLK-UHFFFAOYSA-N
MW539.64 g/mol
LogP6.38
Rot. Bonds5

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

[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone (PubChem CID 42874931) has the molecular formula C34H29N5O2 and a molecular weight of 539.64 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]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
PubChem CID42874931
Molecular FormulaC34H29N5O2
Molecular Weight539.64 g/mol
Exact Mass539.23
IUPAC Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C34H29N5O2/c40-34(28-18-9-16-25-13-7-8-17-27(25)28)39-20-10-19-38(21-22-39)32-30-31(26-14-5-2-6-15-26)37-41-33(30)36-29(35-32)23-24-11-3-1-4-12-24/h1-9,11-18H,10,19-23H2
InChIKeyMFKBPASLIKYOLK-UHFFFAOYSA-N
XLogP6.38
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.38
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]-(2-methylphenyl)methanone
CID 46076596
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 46076336
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]ethanone
CID 42874951
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
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
[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-[(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
(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-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 46076940
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920

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]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone (CID 42874931) is [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone.
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]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)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]-naphthalen-1-ylmethanone?
The InChIKey is MFKBPASLIKYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O2/c40-34(28-18-9-16-25-13-7-8-17-27(25)28)39-20-10-19-38(21-22-39)32-30-31(26-14-5-2-6-15-26)37-41-33(30)36-29(35-32)23-24-11-3-1-4-12-24/h1-9,11-18H,10,19-23H2.
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]-naphthalen-1-ylmethanone?
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 539.64 g/mol, XLogP of 6.38, 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]-naphthalen-1-ylmethanone is sourced from PubChem (CID 42874931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).