(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]-3,3-dimethylbutanoic acid

C27H31FN4O2 — CID 118274224

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]-3,3-dimethylbutanoic acid
SMILESCN1C=C2C(=C(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C27H31FN4O2/c1-27(2,3)25(26(33)34)29-18-8-5-15(6-9-18)20-13-32(4)14-21-19-12-17(28)11-16-7-10-22(23(16)19)30-31-24(20)21/h5,7,10-12,14,18,25,29,31H,6,8-9,13H2,1-4H3,(H,33,34)/t18?,25-/m1/s1
InChIKeyOZKFYISWHOCCNY-IXXGTQFESA-N
MW462.57 g/mol
LogP4.27
Rot. Bonds4

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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid (PubChem CID 118274224) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid
PubChem CID118274224
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
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]-3,3-dimethylbutanoic acid
SMILESCN1C=C2C(=C(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C27H31FN4O2/c1-27(2,3)25(26(33)34)29-18-8-5-15(6-9-18)20-13-32(4)14-21-19-12-17(28)11-16-7-10-22(23(16)19)30-31-24(20)21/h5,7,10-12,14,18,25,29,31H,6,8-9,13H2,1-4H3,(H,33,34)/t18?,25-/m1/s1
InChIKeyOZKFYISWHOCCNY-IXXGTQFESA-N
XLogP4.27
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.27
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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid (CID 118274224) 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid is CN1C=C2C(=C(C3=CCC(N[C@H](C(=O)O)C(C)(C)C)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
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]-3,3-dimethylbutanoic acid?
The InChIKey is OZKFYISWHOCCNY-IXXGTQFESA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-27(2,3)25(26(33)34)29-18-8-5-15(6-9-18)20-13-32(4)14-21-19-12-17(28)11-16-7-10-22(23(16)19)30-31-24(20)21/h5,7,10-12,14,18,25,29,31H,6,8-9,13H2,1-4H3,(H,33,34)/t18?,25-/m1/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]-3,3-dimethylbutanoic 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]-3,3-dimethylbutanoic acid has a molecular weight of 462.57 g/mol, XLogP of 4.27, 4 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118274224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).