5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine

C28H25FN6O — CID 57389740

IUPAC5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc5c(c4)C(N)N=N5)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN6O/c1-17-23(12-18-2-6-22(29)7-3-18)28(32-16-31-17)35-10-11-36-26-9-5-19(13-21(26)15-35)20-4-8-25-24(14-20)27(30)34-33-25/h2-9,13-14,16,27H,10-12,15,30H2,1H3
InChIKeyBXXFZEILAGOGAV-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.64
Rot. Bonds4

About 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine

5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine (PubChem CID 57389740) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine.

Molecular Properties

Compound Name5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine
PubChem CID57389740
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine
SMILESCc1ncnc(N2CCOc3ccc(-c4ccc5c(c4)C(N)N=N5)cc3C2)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN6O/c1-17-23(12-18-2-6-22(29)7-3-18)28(32-16-31-17)35-10-11-36-26-9-5-19(13-21(26)15-35)20-4-8-25-24(14-20)27(30)34-33-25/h2-9,13-14,16,27H,10-12,15,30H2,1H3
InChIKeyBXXFZEILAGOGAV-UHFFFAOYSA-N
XLogP5.64
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine with MolForge

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Related Compounds

4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
CID 86647853
4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586409
N-[2-methyl-5-[4-[6-methyl-5-(1-phenylethyl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]pentan-2-imine
CID 91120882
4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 91171522
[4-(6-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 72932942
4-(6-bromo-7-chloroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586378
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
6-[4-[5-bromo-2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586466
2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 90704749
4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
CID 67616233
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002010
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine
CID 68774577

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine?
The IUPAC name of 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine (CID 57389740) is 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine.
What is the SMILES notation for 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine?
The canonical SMILES for 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine is Cc1ncnc(N2CCOc3ccc(-c4ccc5c(c4)C(N)N=N5)cc3C2)c1Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine?
The InChIKey is BXXFZEILAGOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-17-23(12-18-2-6-22(29)7-3-18)28(32-16-31-17)35-10-11-36-26-9-5-19(13-21(26)15-35)20-4-8-25-24(14-20)27(30)34-33-25/h2-9,13-14,16,27H,10-12,15,30H2,1H3.
What are the key properties of 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine?
5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine has a molecular weight of 480.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine is sourced from PubChem (CID 57389740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).