(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-hydroxypropanoic acid

C24H25FN4O3 — CID 118274102

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-hydroxypropanoic acid
SMILESCN1C=C2C(=C(C3=CCC(N[C@@H](CO)C(=O)O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H25FN4O3/c1-29-10-18(13-2-5-16(6-3-13)26-21(12-30)24(31)32)23-19(11-29)17-9-15(25)8-14-4-7-20(22(14)17)27-28-23/h2,4,7-9,11,16,21,26,28,30H,3,5-6,10,12H2,1H3,(H,31,32)/t16?,21-/m0/s1
InChIKeyNQSHFGDNVPUNSX-MRNPHLECSA-N
MW436.49 g/mol
LogP2.21
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-hydroxypropanoic 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-hydroxypropanoic acid (PubChem CID 118274102) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 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-hydroxypropanoic 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-hydroxypropanoic acid
PubChem CID118274102
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
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-hydroxypropanoic acid
SMILESCN1C=C2C(=C(C3=CCC(N[C@@H](CO)C(=O)O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H25FN4O3/c1-29-10-18(13-2-5-16(6-3-13)26-21(12-30)24(31)32)23-19(11-29)17-9-15(25)8-14-4-7-20(22(14)17)27-28-23/h2,4,7-9,11,16,21,26,28,30H,3,5-6,10,12H2,1H3,(H,31,32)/t16?,21-/m0/s1
InChIKeyNQSHFGDNVPUNSX-MRNPHLECSA-N
XLogP2.21
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxypropanoic 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-hydroxypropanoic 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-hydroxypropanoic acid (CID 118274102) 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-hydroxypropanoic 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-hydroxypropanoic 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-hydroxypropanoic acid is CN1C=C2C(=C(C3=CCC(N[C@@H](CO)C(=O)O)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-hydroxypropanoic acid?
The InChIKey is NQSHFGDNVPUNSX-MRNPHLECSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-29-10-18(13-2-5-16(6-3-13)26-21(12-30)24(31)32)23-19(11-29)17-9-15(25)8-14-4-7-20(22(14)17)27-28-23/h2,4,7-9,11,16,21,26,28,30H,3,5-6,10,12H2,1H3,(H,31,32)/t16?,21-/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-hydroxypropanoic 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-hydroxypropanoic acid has a molecular weight of 436.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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-hydroxypropanoic acid is sourced from PubChem (CID 118274102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).