1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one

C29H32FN5O — CID 70893907

IUPAC1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
SMILESCC(=O)C(c1ccn(-c2cccc(F)c2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C29H32FN5O/c1-20(2)23-17-22-7-5-11-31-28(22)27(18-23)33-12-6-13-34(16-15-33)29(21(3)36)26-10-14-35(32-26)25-9-4-8-24(30)19-25/h4-5,7-11,14,17-20,29H,6,12-13,15-16H2,1-3H3
InChIKeyMHGZRKJQNHRAQU-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.53
Rot. Bonds6

About 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one

1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one (PubChem CID 70893907) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
PubChem CID70893907
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC Name1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
SMILESCC(=O)C(c1ccn(-c2cccc(F)c2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C29H32FN5O/c1-20(2)23-17-22-7-5-11-31-28(22)27(18-23)33-12-6-13-34(16-15-33)29(21(3)36)26-10-14-35(32-26)25-9-4-8-24(30)19-25/h4-5,7-11,14,17-20,29H,6,12-13,15-16H2,1-3H3
InChIKeyMHGZRKJQNHRAQU-UHFFFAOYSA-N
XLogP5.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The IUPAC name of 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one (CID 70893907) is 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one is CC(=O)C(c1ccn(-c2cccc(F)c2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.
What is the InChIKey of 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The InChIKey is MHGZRKJQNHRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-20(2)23-17-22-7-5-11-31-28(22)27(18-23)33-12-6-13-34(16-15-33)29(21(3)36)26-10-14-35(32-26)25-9-4-8-24(30)19-25/h4-5,7-11,14,17-20,29H,6,12-13,15-16H2,1-3H3.
What are the key properties of 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one has a molecular weight of 485.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one is sourced from PubChem (CID 70893907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).