(9R,13R)-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

C27H26FN5O2 — CID 163292453

IUPAC(9R,13R)-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
SMILESCc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3CCC[C@@H](C)Oc1ccc3nccc-2c3n1
InChIInChI=1S/C27H26FN5O2/c1-14-5-3-6-16-13-30-27(34)22-23(16)33-25(26(22)31-19-8-4-7-18(28)15(19)2)17-11-12-29-20-9-10-21(35-14)32-24(17)20/h4,7-12,14,16,31,33H,3,5-6,13H2,1-2H3,(H,30,34)/t14-,16-/m1/s1
InChIKeyPBINYNDGASBSEA-GDBMZVCRSA-N
MW471.54 g/mol
LogP5.59
Rot. Bonds2

About (9R,13R)-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

(9R,13R)-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 (PubChem CID 163292453) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is (9R,13R)-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.

Molecular Properties

Compound Name(9R,13R)-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
PubChem CID163292453
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name(9R,13R)-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
SMILESCc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3CCC[C@@H](C)Oc1ccc3nccc-2c3n1
InChIInChI=1S/C27H26FN5O2/c1-14-5-3-6-16-13-30-27(34)22-23(16)33-25(26(22)31-19-8-4-7-18(28)15(19)2)17-11-12-29-20-9-10-21(35-14)32-24(17)20/h4,7-12,14,16,31,33H,3,5-6,13H2,1-2H3,(H,30,34)/t14-,16-/m1/s1
InChIKeyPBINYNDGASBSEA-GDBMZVCRSA-N
XLogP5.59
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9R,13R)-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 with MolForge

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Related Compounds

(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
(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
(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
(2R,5S)-9-(3-fluoro-2-methylanilino)-10-(6-methoxy-1,5-naphthyridin-4-yl)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 171398610
8-(3-fluoro-2-methylanilino)-9-(6-propan-2-yloxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398765
(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
(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
3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398654
(2S,4R)-8-(2-ethyl-3-fluoroanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398831
8-(3-chloro-2-methylanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398920
(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

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-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?
The IUPAC name of (9R,13R)-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 163292453) is (9R,13R)-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.
What is the SMILES notation for (9R,13R)-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?
The canonical SMILES for (9R,13R)-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 is Cc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC[C@H]3CCC[C@@H](C)Oc1ccc3nccc-2c3n1.
What is the InChIKey of (9R,13R)-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?
The InChIKey is PBINYNDGASBSEA-GDBMZVCRSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-14-5-3-6-16-13-30-27(34)22-23(16)33-25(26(22)31-19-8-4-7-18(28)15(19)2)17-11-12-29-20-9-10-21(35-14)32-24(17)20/h4,7-12,14,16,31,33H,3,5-6,13H2,1-2H3,(H,30,34)/t14-,16-/m1/s1.
What are the key properties of (9R,13R)-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?
(9R,13R)-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 has a molecular weight of 471.54 g/mol, XLogP of 5.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-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 is sourced from PubChem (CID 163292453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).