4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H24N8O2 — CID 59302499

IUPAC4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(Cc4nn[nH]n4)CC3)cc1)CCO2
InChIInChI=1S/C21H24N8O2/c22-19-18-20(24-12-23-19)31-10-9-29(21(18)30)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-25-27-28-26-17/h5-8,12-14H,1-4,9-11H2,(H2,22,23,24)(H,25,26,27,28)
InChIKeyIBRWLUSJPIEFEC-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.13
Rot. Bonds4

About 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59302499) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59302499
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(Cc4nn[nH]n4)CC3)cc1)CCO2
InChIInChI=1S/C21H24N8O2/c22-19-18-20(24-12-23-19)31-10-9-29(21(18)30)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-25-27-28-26-17/h5-8,12-14H,1-4,9-11H2,(H2,22,23,24)(H,25,26,27,28)
InChIKeyIBRWLUSJPIEFEC-UHFFFAOYSA-N
XLogP2.13
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59302499) is 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(Cc4nn[nH]n4)CC3)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is IBRWLUSJPIEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c22-19-18-20(24-12-23-19)31-10-9-29(21(18)30)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-25-27-28-26-17/h5-8,12-14H,1-4,9-11H2,(H2,22,23,24)(H,25,26,27,28).
What are the key properties of 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 420.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59302499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).