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

C23H32F6N4O5 — CID 155856049

IUPAC7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1nc2c(cc1C(=O)N(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)20-18-16(19(24)22(3)4)11-15-7-9-23(12-14-5-6-14)10-8-17(15)21-18;2*3-2(4,5)1(6)7/h11,13-14H,5-10,12H2,1-4H3,(H,20,21);2*(H,6,7)
InChIKeyBBTLKMXPXWIPSZ-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.68
Rot. Bonds5

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

7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856049) has the molecular formula C23H32F6N4O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856049
Molecular FormulaC23H32F6N4O5
Molecular Weight558.52 g/mol
Exact Mass558.23
IUPAC Name7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1nc2c(cc1C(=O)N(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)20-18-16(19(24)22(3)4)11-15-7-9-23(12-14-5-6-14)10-8-17(15)21-18;2*3-2(4,5)1(6)7/h11,13-14H,5-10,12H2,1-4H3,(H,20,21);2*(H,6,7)
InChIKeyBBTLKMXPXWIPSZ-UHFFFAOYSA-N
XLogP3.68
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155856049) is 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-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,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1nc2c(cc1C(=O)N(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,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BBTLKMXPXWIPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.2C2HF3O2/c1-13(2)20-18-16(19(24)22(3)4)11-15-7-9-23(12-14-5-6-14)10-8-17(15)21-18;2*3-2(4,5)1(6)7/h11,13-14H,5-10,12H2,1-4H3,(H,20,21);2*(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-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 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).