N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid

C38H42F3N5O7 — CID 171975629

IUPACN-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCCCCCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O5.C2HF3O2/c1-37-17-4-2-3-5-34(43)40-18-16-26-19-29(12-10-28(26)22-40)38-35(44)25-8-6-24(7-9-25)21-41(30-13-14-30)36(45)27-11-15-31-32(20-27)46-23-33(42)39-31;3-2(4,5)1(6)7/h6-12,15,19-20,30,37H,2-5,13-14,16-18,21-23H2,1H3,(H,38,44)(H,39,42);(H,6,7)
InChIKeyRNFOJCQRPGVYLE-UHFFFAOYSA-N
MW737.78 g/mol
LogP5.37
Rot. Bonds12

About N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171975629) has the molecular formula C38H42F3N5O7 and a molecular weight of 737.78 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171975629
Molecular FormulaC38H42F3N5O7
Molecular Weight737.78 g/mol
Exact Mass737.30
IUPAC NameN-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNCCCCCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O5.C2HF3O2/c1-37-17-4-2-3-5-34(43)40-18-16-26-19-29(12-10-28(26)22-40)38-35(44)25-8-6-24(7-9-25)21-41(30-13-14-30)36(45)27-11-15-31-32(20-27)46-23-33(42)39-31;3-2(4,5)1(6)7/h6-12,15,19-20,30,37H,2-5,13-14,16-18,21-23H2,1H3,(H,38,44)(H,39,42);(H,6,7)
InChIKeyRNFOJCQRPGVYLE-UHFFFAOYSA-N
XLogP5.37
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.78
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171975629) is N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid is CNCCCCCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNFOJCQRPGVYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5.C2HF3O2/c1-37-17-4-2-3-5-34(43)40-18-16-26-19-29(12-10-28(26)22-40)38-35(44)25-8-6-24(7-9-25)21-41(30-13-14-30)36(45)27-11-15-31-32(20-27)46-23-33(42)39-31;3-2(4,5)1(6)7/h6-12,15,19-20,30,37H,2-5,13-14,16-18,21-23H2,1H3,(H,38,44)(H,39,42);(H,6,7).
What are the key properties of N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 737.78 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171975629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).