6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one

C26H27F3N6O3 — CID 144894100

IUPAC6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one
SMILESNCc1cc(C(N)=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1.O=C1CCCN1
InChIInChI=1S/C22H20F3N5O2.C4H7NO/c23-22(24,25)14-3-5-16(6-4-14)30-8-1-9-32-19-10-13(2-7-18(19)30)21-28-15(12-26)11-17(29-21)20(27)31;6-4-2-1-3-5-4/h2-7,10-11H,1,8-9,12,26H2,(H2,27,31);1-3H2,(H,5,6)
InChIKeyQYVZNSYJTMNKPI-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.54
Rot. Bonds4

About 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one

6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one (PubChem CID 144894100) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one
PubChem CID144894100
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one
SMILESNCc1cc(C(N)=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1.O=C1CCCN1
InChIInChI=1S/C22H20F3N5O2.C4H7NO/c23-22(24,25)14-3-5-16(6-4-14)30-8-1-9-32-19-10-13(2-7-18(19)30)21-28-15(12-26)11-17(29-21)20(27)31;6-4-2-1-3-5-4/h2-7,10-11H,1,8-9,12,26H2,(H2,27,31);1-3H2,(H,5,6)
InChIKeyQYVZNSYJTMNKPI-UHFFFAOYSA-N
XLogP3.54
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one?
The IUPAC name of 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one (CID 144894100) is 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one.
What is the SMILES notation for 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one?
The canonical SMILES for 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one is NCc1cc(C(N)=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1.O=C1CCCN1.
What is the InChIKey of 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one?
The InChIKey is QYVZNSYJTMNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C4H7NO/c23-22(24,25)14-3-5-16(6-4-14)30-8-1-9-32-19-10-13(2-7-18(19)30)21-28-15(12-26)11-17(29-21)20(27)31;6-4-2-1-3-5-4/h2-7,10-11H,1,8-9,12,26H2,(H2,27,31);1-3H2,(H,5,6).
What are the key properties of 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one?
6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one has a molecular weight of 528.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide;pyrrolidin-2-one is sourced from PubChem (CID 144894100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).