4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C24H29N7O2 — CID 59440891

IUPAC4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1C
InChIInChI=1S/C24H29N7O2/c1-15-28-29-20(30(15)2)13-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31-11-12-33-23-21(24(31)32)22(25)26-14-27-23/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyDZFDAVIXIIKXSW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.05
Rot. Bonds4

About 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440891) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440891
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1C
InChIInChI=1S/C24H29N7O2/c1-15-28-29-20(30(15)2)13-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31-11-12-33-23-21(24(31)32)22(25)26-14-27-23/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyDZFDAVIXIIKXSW-UHFFFAOYSA-N
XLogP3.05
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440891) is 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1C.
What is the InChIKey of 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is DZFDAVIXIIKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-15-28-29-20(30(15)2)13-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31-11-12-33-23-21(24(31)32)22(25)26-14-27-23/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H2,25,26,27).
What are the key properties of 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 447.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).