N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide

C28H32FN7O4 — CID 162779273

IUPACN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CCO3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C28H32FN7O4/c1-18-13-36(33-31-18)24-6-8-26(39-4)27(29)21(24)12-30-28(37)22-16-35(32-23(22)17-38-3)14-19-5-7-25-20(11-19)15-34(2)9-10-40-25/h5-8,11,13,16H,9-10,12,14-15,17H2,1-4H3,(H,30,37)
InChIKeyAUWJOBLWVJFWGH-UHFFFAOYSA-N
MW549.61 g/mol
LogP2.87
Rot. Bonds9

About N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779273) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide
PubChem CID162779273
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CCO3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C28H32FN7O4/c1-18-13-36(33-31-18)24-6-8-26(39-4)27(29)21(24)12-30-28(37)22-16-35(32-23(22)17-38-3)14-19-5-7-25-20(11-19)15-34(2)9-10-40-25/h5-8,11,13,16H,9-10,12,14-15,17H2,1-4H3,(H,30,37)
InChIKeyAUWJOBLWVJFWGH-UHFFFAOYSA-N
XLogP2.87
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide (CID 162779273) is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2)CN(C)CCO3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is AUWJOBLWVJFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-18-13-36(33-31-18)24-6-8-26(39-4)27(29)21(24)12-30-28(37)22-16-35(32-23(22)17-38-3)14-19-5-7-25-20(11-19)15-34(2)9-10-40-25/h5-8,11,13,16H,9-10,12,14-15,17H2,1-4H3,(H,30,37).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).