(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

C25H30FNO5 — CID 130354819

IUPAC(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCOCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H30FNO5/c1-14(28)18-13-27-22(21(26)23(18)29)17-12-19(31-5)20(32-10-6-9-30-4)11-16(17)15-7-8-25(2,3)24(15)27/h11-13,15,24H,6-10H2,1-5H3/t15-,24+/m1/s1
InChIKeyYFAMZOYZUXILCL-MYYSRTQBSA-N
MW443.52 g/mol
LogP4.74
Rot. Bonds7

About (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one

(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (PubChem CID 130354819) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.

Molecular Properties

Compound Name(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
PubChem CID130354819
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Name(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
SMILESCOCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H30FNO5/c1-14(28)18-13-27-22(21(26)23(18)29)17-12-19(31-5)20(32-10-6-9-30-4)11-16(17)15-7-8-25(2,3)24(15)27/h11-13,15,24H,6-10H2,1-5H3/t15-,24+/m1/s1
InChIKeyYFAMZOYZUXILCL-MYYSRTQBSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one with MolForge

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Related Compounds

(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
CID 130354817
3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132543
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159037341
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
(2S,6R)-10-methoxy-3,3-dimethyl-15-oxo-9-(2,2,2-trifluoroethoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538051
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
CID 134493518
ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 126538009

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The IUPAC name of (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one (CID 130354819) is (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one.
What is the SMILES notation for (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The canonical SMILES for (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is COCCCOc1cc2c(cc1OC)-c1c(F)c(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C.
What is the InChIKey of (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
The InChIKey is YFAMZOYZUXILCL-MYYSRTQBSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-14(28)18-13-27-22(21(26)23(18)29)17-12-19(31-5)20(32-10-6-9-30-4)11-16(17)15-7-8-25(2,3)24(15)27/h11-13,15,24H,6-10H2,1-5H3/t15-,24+/m1/s1.
What are the key properties of (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one?
(2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one has a molecular weight of 443.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-16-acetyl-14-fluoro-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one is sourced from PubChem (CID 130354819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).