(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

C27H26FN5O3 — CID 163292373

IUPAC(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@]3(C)CCCCOc1ccc3nccc-2c3n1
InChIInChI=1S/C27H26FN5O3/c1-27-11-3-4-13-36-19-9-8-17-21(32-19)15(10-12-29-17)22-23(20(25(27)33-22)26(34)30-14-27)31-18-7-5-6-16(28)24(18)35-2/h5-10,12,31,33H,3-4,11,13-14H2,1-2H3,(H,30,34)/t27-/m0/s1
InChIKeyUIOXONQLWRIYEY-MHZLTWQESA-N
MW487.54 g/mol
LogP5.08
Rot. Bonds3

About (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (PubChem CID 163292373) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.

Molecular Properties

Compound Name(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
PubChem CID163292373
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@]3(C)CCCCOc1ccc3nccc-2c3n1
InChIInChI=1S/C27H26FN5O3/c1-27-11-3-4-13-36-19-9-8-17-21(32-19)15(10-12-29-17)22-23(20(25(27)33-22)26(34)30-14-27)31-18-7-5-6-16(28)24(18)35-2/h5-10,12,31,33H,3-4,11,13-14H2,1-2H3,(H,30,34)/t27-/m0/s1
InChIKeyUIOXONQLWRIYEY-MHZLTWQESA-N
XLogP5.08
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one with MolForge

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Related Compounds

(10E)-23-(3-fluoro-2-methoxyanilino)-13-oxa-3,7,18,22-tetrazapentacyclo[12.6.2.12,5.04,9.017,21]tricosa-1(21),2(23),4,10,14(22),15,17,19-octaen-6-one
CID 163292491
(11Z)-24-(3-fluoro-2-methoxyanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 163292277
(11Z)-24-(3-fluoro-2-methoxyanilino)-13-(methoxymethyl)-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 163292425
3-(3-chloro-2-methoxyanilino)-2-(6-ethoxy-1,5-naphthyridin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 171398772
(7S)-2-(6-ethoxy-1,5-naphthyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-7-(fluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398625
3-(3-fluoro-2-methoxyanilino)-2-[6-(2-methoxyethoxy)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398721
3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2S)-2-methyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 163279853
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398606
(7R)-2-(2-aminopyrimidin-4-yl)-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 171398974
2-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 163279926
CID 169252584
CID 169252584
(13S)-24-(3-fluoro-2-methylanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 167064061

Frequently Asked Questions

What is the IUPAC name of (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The IUPAC name of (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (CID 163292373) is (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.
What is the SMILES notation for (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The canonical SMILES for (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@]3(C)CCCCOc1ccc3nccc-2c3n1.
What is the InChIKey of (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The InChIKey is UIOXONQLWRIYEY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-27-11-3-4-13-36-19-9-8-17-21(32-19)15(10-12-29-17)22-23(20(25(27)33-22)26(34)30-14-27)31-18-7-5-6-16(28)24(18)35-2/h5-10,12,31,33H,3-4,11,13-14H2,1-2H3,(H,30,34)/t27-/m0/s1.
What are the key properties of (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
(9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one has a molecular weight of 487.54 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-24-(3-fluoro-2-methoxyanilino)-9-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is sourced from PubChem (CID 163292373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).