(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide

C23H34FN3O3 — CID 155453984

IUPAC(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide
SMILESCC[C@@]1(O)CC[C@@](F)(C(=O)NCC2(N3CCOCC3)CCCCC2)c2cccnc21
InChIInChI=1S/C23H34FN3O3/c1-2-22(29)10-11-23(24,18-7-6-12-25-19(18)22)20(28)26-17-21(8-4-3-5-9-21)27-13-15-30-16-14-27/h6-7,12,29H,2-5,8-11,13-17H2,1H3,(H,26,28)/t22-,23+/m1/s1
InChIKeyPONGFSPTOKARMW-PKTZIBPZSA-N
MW419.54 g/mol
LogP2.79
Rot. Bonds5

About (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide

(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide (PubChem CID 155453984) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide
PubChem CID155453984
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Name(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide
SMILESCC[C@@]1(O)CC[C@@](F)(C(=O)NCC2(N3CCOCC3)CCCCC2)c2cccnc21
InChIInChI=1S/C23H34FN3O3/c1-2-22(29)10-11-23(24,18-7-6-12-25-19(18)22)20(28)26-17-21(8-4-3-5-9-21)27-13-15-30-16-14-27/h6-7,12,29H,2-5,8-11,13-17H2,1H3,(H,26,28)/t22-,23+/m1/s1
InChIKeyPONGFSPTOKARMW-PKTZIBPZSA-N
XLogP2.79
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide?
The IUPAC name of (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide (CID 155453984) is (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide?
The canonical SMILES for (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide is CC[C@@]1(O)CC[C@@](F)(C(=O)NCC2(N3CCOCC3)CCCCC2)c2cccnc21.
What is the InChIKey of (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide?
The InChIKey is PONGFSPTOKARMW-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-2-22(29)10-11-23(24,18-7-6-12-25-19(18)22)20(28)26-17-21(8-4-3-5-9-21)27-13-15-30-16-14-27/h6-7,12,29H,2-5,8-11,13-17H2,1H3,(H,26,28)/t22-,23+/m1/s1.
What are the key properties of (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide?
(5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide has a molecular weight of 419.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-ethyl-5-fluoro-8-hydroxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]-6,7-dihydroquinoline-5-carboxamide is sourced from PubChem (CID 155453984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).