5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole

C25H27N5O2 — CID 153345105

IUPAC5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole
SMILESC=C=C1C2=C(N=CCCC2)N=CN1Cc1nc([C@]2(CC)CO[C@@H](c3ccccc3)C2)no1
InChIInChI=1S/C25H27N5O2/c1-3-20-19-12-8-9-13-26-23(19)27-17-30(20)15-22-28-24(29-32-22)25(4-2)14-21(31-16-25)18-10-6-5-7-11-18/h5-7,10-11,13,17,21H,1,4,8-9,12,14-16H2,2H3/t21-,25+/m1/s1
InChIKeyAUJHMDPNIPOWQI-BWKNWUBXSA-N
MW429.52 g/mol
LogP4.86
Rot. Bonds5

About 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole

5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole (PubChem CID 153345105) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole
PubChem CID153345105
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole
SMILESC=C=C1C2=C(N=CCCC2)N=CN1Cc1nc([C@]2(CC)CO[C@@H](c3ccccc3)C2)no1
InChIInChI=1S/C25H27N5O2/c1-3-20-19-12-8-9-13-26-23(19)27-17-30(20)15-22-28-24(29-32-22)25(4-2)14-21(31-16-25)18-10-6-5-7-11-18/h5-7,10-11,13,17,21H,1,4,8-9,12,14-16H2,2H3/t21-,25+/m1/s1
InChIKeyAUJHMDPNIPOWQI-BWKNWUBXSA-N
XLogP4.86
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole (CID 153345105) is 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole is C=C=C1C2=C(N=CCCC2)N=CN1Cc1nc([C@]2(CC)CO[C@@H](c3ccccc3)C2)no1.
What is the InChIKey of 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole?
The InChIKey is AUJHMDPNIPOWQI-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-3-20-19-12-8-9-13-26-23(19)27-17-30(20)15-22-28-24(29-32-22)25(4-2)14-21(31-16-25)18-10-6-5-7-11-18/h5-7,10-11,13,17,21H,1,4,8-9,12,14-16H2,2H3/t21-,25+/m1/s1.
What are the key properties of 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole?
5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole has a molecular weight of 429.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethenylidene-6,7-dihydro-5H-pyrimido[4,5-b]azepin-3-yl)methyl]-3-[(3R,5R)-3-ethyl-5-phenyloxolan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 153345105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).