(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

C27H26FN5O2 — CID 167064061

IUPAC(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
SMILESCc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCC[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?/m0/s1
InChIKeyPBINYNDGASBSEA-LBAUFKAWSA-N
MW471.54 g/mol
LogP5.59
Rot. Bonds2

About (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

(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 (PubChem CID 167064061) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167064061
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name(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
SMILESCc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCC[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?/m0/s1
InChIKeyPBINYNDGASBSEA-LBAUFKAWSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NCC3CCC[C@H](C)Oc1ccc3nccc-2c3n1.
What is the InChIKey of (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?
The InChIKey is PBINYNDGASBSEA-LBAUFKAWSA-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?/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 167064061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).