8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 118745872

IUPAC8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-4-17-15-23(18-5-13-25-14-6-18)10-9-22(19(17)21-16)11-12-24-8-2-7-20-24;2*3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-15H2,1H3;2*(H,6,7)
InChIKeyMLKFPIPPHMCMKR-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.35
Rot. Bonds4

About 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745872) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745872
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC Name8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-4-17-15-23(18-5-13-25-14-6-18)10-9-22(19(17)21-16)11-12-24-8-2-7-20-24;2*3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-15H2,1H3;2*(H,6,7)
InChIKeyMLKFPIPPHMCMKR-UHFFFAOYSA-N
XLogP3.35
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745872) is 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(CCn1cccn1)CCN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MLKFPIPPHMCMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-16-3-4-17-15-23(18-5-13-25-14-6-18)10-9-22(19(17)21-16)11-12-24-8-2-7-20-24;2*3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-15H2,1H3;2*(H,6,7).
What are the key properties of 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).