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

C28H29N5O4 — CID 42874924

IUPAC1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCCc1nc(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C28H29N5O4/c1-2-3-10-23-29-26(24-25(31-37-27(24)30-23)19-8-5-4-6-9-19)32-13-7-14-33(16-15-32)28(34)20-11-12-21-22(17-20)36-18-35-21/h4-6,8-9,11-12,17H,2-3,7,10,13-16,18H2,1H3
InChIKeyUURPMOWMOOXCJD-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.71
Rot. Bonds6

About 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

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 (PubChem CID 42874924) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42874924
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCCc1nc(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C28H29N5O4/c1-2-3-10-23-29-26(24-25(31-37-27(24)30-23)19-8-5-4-6-9-19)32-13-7-14-33(16-15-32)28(34)20-11-12-21-22(17-20)36-18-35-21/h4-6,8-9,11-12,17H,2-3,7,10,13-16,18H2,1H3
InChIKeyUURPMOWMOOXCJD-UHFFFAOYSA-N
XLogP4.71
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46076795
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
(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-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 42875002
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076674
[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)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-propylpropanamide
CID 53115756
4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 46076832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of 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?
The InChIKey is UURPMOWMOOXCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-2-3-10-23-29-26(24-25(31-37-27(24)30-23)19-8-5-4-6-9-19)32-13-7-14-33(16-15-32)28(34)20-11-12-21-22(17-20)36-18-35-21/h4-6,8-9,11-12,17H,2-3,7,10,13-16,18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 499.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42874924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).