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

C28H31N5O4 — CID 42874921

IUPAC(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1nc(N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C28H31N5O4/c1-4-9-23-29-26(24-25(31-37-27(24)30-23)19-10-6-5-7-11-19)32-12-8-13-33(15-14-32)28(34)20-16-21(35-2)18-22(17-20)36-3/h5-7,10-11,16-18H,4,8-9,12-15H2,1-3H3
InChIKeyFYXNADAMSBDLNI-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.61
Rot. Bonds7

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

(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42874921) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42874921
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1nc(N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C28H31N5O4/c1-4-9-23-29-26(24-25(31-37-27(24)30-23)19-10-6-5-7-11-19)32-12-8-13-33(15-14-32)28(34)20-16-21(35-2)18-22(17-20)36-3/h5-7,10-11,16-18H,4,8-9,12-15H2,1-3H3
InChIKeyFYXNADAMSBDLNI-UHFFFAOYSA-N
XLogP4.61
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (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) is (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CCCc1nc(N2CCCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FYXNADAMSBDLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-4-9-23-29-26(24-25(31-37-27(24)30-23)19-10-6-5-7-11-19)32-12-8-13-33(15-14-32)28(34)20-16-21(35-2)18-22(17-20)36-3/h5-7,10-11,16-18H,4,8-9,12-15H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 501.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).