1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one

C29H39FN4O2 — CID 98217044

IUPAC1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2C[C@]4(C)C[C@@H]2CC(C)(C)C4)cn3C2CC2)CC1
InChIInChI=1S/C29H39FN4O2/c1-5-31-8-10-32(11-9-31)25-13-24-21(12-23(25)30)26(35)22(16-33(24)19-6-7-19)27(36)34-18-29(4)15-20(34)14-28(2,3)17-29/h12-13,16,19-20H,5-11,14-15,17-18H2,1-4H3/t20-,29+/m0/s1
InChIKeyMQTIADBPPCCQMI-AFJIDDCJSA-N
MW494.66 g/mol
LogP4.66
Rot. Bonds4

About 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one

1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one (PubChem CID 98217044) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one
PubChem CID98217044
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one
SMILESCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2C[C@]4(C)C[C@@H]2CC(C)(C)C4)cn3C2CC2)CC1
InChIInChI=1S/C29H39FN4O2/c1-5-31-8-10-32(11-9-31)25-13-24-21(12-23(25)30)26(35)22(16-33(24)19-6-7-19)27(36)34-18-29(4)15-20(34)14-28(2,3)17-29/h12-13,16,19-20H,5-11,14-15,17-18H2,1-4H3/t20-,29+/m0/s1
InChIKeyMQTIADBPPCCQMI-AFJIDDCJSA-N
XLogP4.66
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 176957523
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
1-cyclopropyl-N-[2-(diethylamino)ethyl]-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861247
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-[(2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46861235
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoroquinolin-4-one
CID 175030306
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
methyl 4-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]benzoate
CID 46861188
1-cyclopropyl-N-(3-ethylphenyl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861169

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one?
The IUPAC name of 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one (CID 98217044) is 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one.
What is the SMILES notation for 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one?
The canonical SMILES for 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one is CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2C[C@]4(C)C[C@@H]2CC(C)(C)C4)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one?
The InChIKey is MQTIADBPPCCQMI-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H39FN4O2/c1-5-31-8-10-32(11-9-31)25-13-24-21(12-23(25)30)26(35)22(16-33(24)19-6-7-19)27(36)34-18-29(4)15-20(34)14-28(2,3)17-29/h12-13,16,19-20H,5-11,14-15,17-18H2,1-4H3/t20-,29+/m0/s1.
What are the key properties of 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one?
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one has a molecular weight of 494.66 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one is sourced from PubChem (CID 98217044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).