(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C24H31ClFN3O — CID 70801092

IUPAC(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C24H31ClFN3O/c1-28-9-11-29(12-10-28)15-18-7-8-19-22(16-5-3-2-4-6-16)27-23-20(24(19)30-18)13-17(25)14-21(23)26/h2-5,13-14,16,18-19,22,24,27H,6-12,15H2,1H3/t16?,18-,19+,22+,24+/m1/s1
InChIKeyNZBCUFXVIIYLKD-OTSHEHKPSA-N
MW431.98 g/mol
LogP4.49
Rot. Bonds3

About (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 70801092) has the molecular formula C24H31ClFN3O and a molecular weight of 431.98 g/mol. Its IUPAC name is (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID70801092
Molecular FormulaC24H31ClFN3O
Molecular Weight431.98 g/mol
Exact Mass431.21
IUPAC Name(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C24H31ClFN3O/c1-28-9-11-29(12-10-28)15-18-7-8-19-22(16-5-3-2-4-6-16)27-23-20(24(19)30-18)13-17(25)14-21(23)26/h2-5,13-14,16,18-19,22,24,27H,6-12,15H2,1H3/t16?,18-,19+,22+,24+/m1/s1
InChIKeyNZBCUFXVIIYLKD-OTSHEHKPSA-N
XLogP4.49
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.98
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 70801092) is (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is NZBCUFXVIIYLKD-OTSHEHKPSA-N. The full InChI is InChI=1S/C24H31ClFN3O/c1-28-9-11-29(12-10-28)15-18-7-8-19-22(16-5-3-2-4-6-16)27-23-20(24(19)30-18)13-17(25)14-21(23)26/h2-5,13-14,16,18-19,22,24,27H,6-12,15H2,1H3/t16?,18-,19+,22+,24+/m1/s1.
What are the key properties of (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 431.98 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 70801092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).