(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid

C24H23FN2O4 — CID 137412891

IUPAC(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid
SMILESCC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](C)CC3
InChIInChI=1S/C24H23FN2O4/c1-4-24(31,23(29)30)13-7-18-22-15(10-27(18)19(28)8-13)20-11(2)5-6-14-12(3)16(25)9-17(26-22)21(14)20/h7-9,11,31H,4-6,10H2,1-3H3,(H,29,30)/t11-,24-/m0/s1
InChIKeyQXYBRTLKOVABLT-BUBHHJDNSA-N
MW422.46 g/mol
LogP3.60
Rot. Bonds3

About (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid

(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid (PubChem CID 137412891) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid
PubChem CID137412891
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid
SMILESCC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](C)CC3
InChIInChI=1S/C24H23FN2O4/c1-4-24(31,23(29)30)13-7-18-22-15(10-27(18)19(28)8-13)20-11(2)5-6-14-12(3)16(25)9-17(26-22)21(14)20/h7-9,11,31H,4-6,10H2,1-3H3,(H,29,30)/t11-,24-/m0/s1
InChIKeyQXYBRTLKOVABLT-BUBHHJDNSA-N
XLogP3.60
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid with MolForge

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Related Compounds

N-(14-fluoro-15-methyl-5-oxo-7-propanoyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)acetamide
CID 169449931
10-ethyl-18-fluoro-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178152592
ethane;(23S)-18-fluoro-10-hydroxy-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176995303
ethane;4-[(14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl)amino]-4-oxobutanoic acid
CID 171559058
(18-fluoro-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl) hypofluorite
CID 170751903
ethane;18-fluoro-10-hydroxy-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;4-hydroxybutanamide
CID 166490531
(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
CID 163276344
N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-2-hydroxyacetamide;methylcyclopropane
CID 176989056
[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]methylcarbamic acid
CID 170428702
N-(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-2,3-dihydroxy-2-methylpropanamide
CID 170975395
N-[(10R,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
CID 166670828
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
CID 12067229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid (CID 137412891) is (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid is CC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](C)CC3.
What is the InChIKey of (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid?
The InChIKey is QXYBRTLKOVABLT-BUBHHJDNSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-4-24(31,23(29)30)13-7-18-22-15(10-27(18)19(28)8-13)20-11(2)5-6-14-12(3)16(25)9-17(26-22)21(14)20/h7-9,11,31H,4-6,10H2,1-3H3,(H,29,30)/t11-,24-/m0/s1.
What are the key properties of (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid?
(2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid has a molecular weight of 422.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(19S)-14-fluoro-15,19-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanoic acid is sourced from PubChem (CID 137412891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).