4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride

C27H28ClFN4O2 — CID 66603355

IUPAC4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCCCC21
InChIInChI=1S/C27H27FN4O2.ClH/c1-30-25-14-20(7-8-22(25)23-10-12-31-11-3-2-4-24(31)27(23)30)32-13-9-21(15-26(32)33)34-17-19-6-5-18(28)16-29-19;/h5-9,13-16,24H,2-4,10-12,17H2,1H3;1H
InChIKeyAJHTWSKPBAJVPD-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.95
Rot. Bonds4

About 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride (PubChem CID 66603355) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride
PubChem CID66603355
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCCCC21
InChIInChI=1S/C27H27FN4O2.ClH/c1-30-25-14-20(7-8-22(25)23-10-12-31-11-3-2-4-24(31)27(23)30)32-13-9-21(15-26(32)33)34-17-19-6-5-18(28)16-29-19;/h5-9,13-16,24H,2-4,10-12,17H2,1H3;1H
InChIKeyAJHTWSKPBAJVPD-UHFFFAOYSA-N
XLogP4.95
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride (CID 66603355) is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCCCC21.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride?
The InChIKey is AJHTWSKPBAJVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2.ClH/c1-30-25-14-20(7-8-22(25)23-10-12-31-11-3-2-4-24(31)27(23)30)32-13-9-21(15-26(32)33)34-17-19-6-5-18(28)16-29-19;/h5-9,13-16,24H,2-4,10-12,17H2,1H3;1H.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride?
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride has a molecular weight of 495.00 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-10-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 66603355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).