(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C22H38FN5O — CID 176572205

IUPAC(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@@H]4CCCN5CCCC[C@H]45)N1C32
InChIInChI=1S/C22H38FN5O/c1-14-13-25-21(29)17-11-16(23)12-18-20(17)28(14)22(26-18)24-8-7-15-5-4-10-27-9-3-2-6-19(15)27/h14-20,22,24,26H,2-13H2,1H3,(H,25,29)/t14-,15-,16?,17?,18?,19+,20?,22?/m0/s1
InChIKeyTVZGGDCBFGXKEX-BZLMCTPGSA-N
MW407.58 g/mol
LogP1.42
Rot. Bonds4

About (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572205) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572205
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@@H]4CCCN5CCCC[C@H]45)N1C32
InChIInChI=1S/C22H38FN5O/c1-14-13-25-21(29)17-11-16(23)12-18-20(17)28(14)22(26-18)24-8-7-15-5-4-10-27-9-3-2-6-19(15)27/h14-20,22,24,26H,2-13H2,1H3,(H,25,29)/t14-,15-,16?,17?,18?,19+,20?,22?/m0/s1
InChIKeyTVZGGDCBFGXKEX-BZLMCTPGSA-N
XLogP1.42
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572205) is (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(NCC[C@@H]4CCCN5CCCC[C@H]45)N1C32.
What is the InChIKey of (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is TVZGGDCBFGXKEX-BZLMCTPGSA-N. The full InChI is InChI=1S/C22H38FN5O/c1-14-13-25-21(29)17-11-16(23)12-18-20(17)28(14)22(26-18)24-8-7-15-5-4-10-27-9-3-2-6-19(15)27/h14-20,22,24,26H,2-13H2,1H3,(H,25,29)/t14-,15-,16?,17?,18?,19+,20?,22?/m0/s1.
What are the key properties of (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 407.58 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-2-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethylamino]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).