1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone

C38H35N5O4 — CID 42874963

IUPAC1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1
InChIInChI=1S/C38H35N5O4/c44-34(27-45-26-29-14-6-2-7-15-29)42-20-11-21-43(23-22-42)37-35-36(30-16-10-19-32(25-30)46-31-17-8-3-9-18-31)41-47-38(35)40-33(39-37)24-28-12-4-1-5-13-28/h1-10,12-19,25H,11,20-24,26-27H2
InChIKeyDTRHQQGXZFCJQY-UHFFFAOYSA-N
MW625.73 g/mol
LogP6.92
Rot. Bonds10

About 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone

1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone (PubChem CID 42874963) has the molecular formula C38H35N5O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
PubChem CID42874963
Molecular FormulaC38H35N5O4
Molecular Weight625.73 g/mol
Exact Mass625.27
IUPAC Name1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1
InChIInChI=1S/C38H35N5O4/c44-34(27-45-26-29-14-6-2-7-15-29)42-20-11-21-43(23-22-42)37-35-36(30-16-10-19-32(25-30)46-31-17-8-3-9-18-31)41-47-38(35)40-33(39-37)24-28-12-4-1-5-13-28/h1-10,12-19,25H,11,20-24,26-27H2
InChIKeyDTRHQQGXZFCJQY-UHFFFAOYSA-N
XLogP6.92
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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]piperazin-1-yl]-2-chloroethanone
CID 42874835
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
[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46076369
2-phenylmethoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076388
[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)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 46076336
2-methoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42687879
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 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) is 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1.
What is the InChIKey of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?
The InChIKey is DTRHQQGXZFCJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O4/c44-34(27-45-26-29-14-6-2-7-15-29)42-20-11-21-43(23-22-42)37-35-36(30-16-10-19-32(25-30)46-31-17-8-3-9-18-31)41-47-38(35)40-33(39-37)24-28-12-4-1-5-13-28/h1-10,12-19,25H,11,20-24,26-27H2.
What are the key properties of 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone?
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone has a molecular weight of 625.73 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 42874963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).