N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide

C23H29ClFN3O2 — CID 70801176

IUPACN-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C23H29ClFN3O2/c1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25/h2-5,11-12,15,17-18,21,23,26,28H,6-10,13H2,1H3,(H,27,29)/t15?,17-,18+,21+,23+/m1/s1
InChIKeySOGZPIXYSKHLNR-ZXJWNVHSSA-N
MW433.96 g/mol
LogP3.97
Rot. Bonds6

About N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide

N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide (PubChem CID 70801176) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide
PubChem CID70801176
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC NameN-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C23H29ClFN3O2/c1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25/h2-5,11-12,15,17-18,21,23,26,28H,6-10,13H2,1H3,(H,27,29)/t15?,17-,18+,21+,23+/m1/s1
InChIKeySOGZPIXYSKHLNR-ZXJWNVHSSA-N
XLogP3.97
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide (CID 70801176) is N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide is CC(=O)NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2C1C=CC=CC1.
What is the InChIKey of N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide?
The InChIKey is SOGZPIXYSKHLNR-ZXJWNVHSSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-14(29)27-10-9-26-13-17-7-8-18-21(15-5-3-2-4-6-15)28-22-19(23(18)30-17)11-16(24)12-20(22)25/h2-5,11-12,15,17-18,21,23,26,28H,6-10,13H2,1H3,(H,27,29)/t15?,17-,18+,21+,23+/m1/s1.
What are the key properties of N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide?
N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide has a molecular weight of 433.96 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 70801176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).