7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O5 — CID 118745863

IUPAC7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-13(2)11-21-18-16(19(24)20-3)10-15-6-8-23(12-14-4-5-14)9-7-17(15)22-18;2*3-2(4,5)1(6)7/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24)(H,21,22);2*(H,6,7)
InChIKeyWPCULFUXODYAIF-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.59
Rot. Bonds6

About 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745863) has the molecular formula C23H32F6N4O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745863
Molecular FormulaC23H32F6N4O5
Molecular Weight558.52 g/mol
Exact Mass558.23
IUPAC Name7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-13(2)11-21-18-16(19(24)20-3)10-15-6-8-23(12-14-4-5-14)9-7-17(15)22-18;2*3-2(4,5)1(6)7/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24)(H,21,22);2*(H,6,7)
InChIKeyWPCULFUXODYAIF-UHFFFAOYSA-N
XLogP3.59
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118745863) is 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1cc2c(nc1NCC(C)C)CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WPCULFUXODYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.2C2HF3O2/c1-13(2)11-21-18-16(19(24)20-3)10-15-6-8-23(12-14-4-5-14)9-7-17(15)22-18;2*3-2(4,5)1(6)7/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24)(H,21,22);2*(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).