(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid

C26H29FN4O2 — CID 118274147

IUPAC(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O
InChIInChI=1S/C26H29FN4O2/c1-14(2)24(26(32)33)28-18-7-4-15(5-8-18)20-12-31(3)13-21-19-11-17(27)10-16-6-9-22(23(16)19)29-30-25(20)21/h4,6,9-11,13-14,18,24,28,30H,5,7-8,12H2,1-3H3,(H,32,33)/t18?,24-/m0/s1
InChIKeyUQHAAQWPYXVBNI-LUTIACGYSA-N
MW448.54 g/mol
LogP3.88
Rot. Bonds5

About (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid

(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (PubChem CID 118274147) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
PubChem CID118274147
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O
InChIInChI=1S/C26H29FN4O2/c1-14(2)24(26(32)33)28-18-7-4-15(5-8-18)20-12-31(3)13-21-19-11-17(27)10-16-6-9-22(23(16)19)29-30-25(20)21/h4,6,9-11,13-14,18,24,28,30H,5,7-8,12H2,1-3H3,(H,32,33)/t18?,24-/m0/s1
InChIKeyUQHAAQWPYXVBNI-LUTIACGYSA-N
XLogP3.88
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (CID 118274147) is (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC1CC=C(C2=C3NN=C4C=Cc5cc(F)cc(c54)C3=CN(C)C2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The InChIKey is UQHAAQWPYXVBNI-LUTIACGYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-14(2)24(26(32)33)28-18-7-4-15(5-8-18)20-12-31(3)13-21-19-11-17(27)10-16-6-9-22(23(16)19)29-30-25(20)21/h4,6,9-11,13-14,18,24,28,30H,5,7-8,12H2,1-3H3,(H,32,33)/t18?,24-/m0/s1.
What are the key properties of (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 448.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118274147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).