(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione

C24H19ClFN3O4 — CID 159303511

IUPAC(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2Cc3ccccc3[C@@H]12
InChIInChI=1S/C24H19ClFN3O4/c1-27-23-15-7-3-2-5-14(15)11-29(23)28-12-16(21(31)22(32)20(28)24(27)33)18(30)10-9-13-6-4-8-17(25)19(13)26/h2-8,12,23,32H,9-11H2,1H3/t23-/m0/s1
InChIKeyLBPUSNIDPLIGDX-QHCPKHFHSA-N
MW467.88 g/mol
LogP3.40
Rot. Bonds4

About (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione

(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione (PubChem CID 159303511) has the molecular formula C24H19ClFN3O4 and a molecular weight of 467.88 g/mol. Its IUPAC name is (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione.

Molecular Properties

Compound Name(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
PubChem CID159303511
Molecular FormulaC24H19ClFN3O4
Molecular Weight467.88 g/mol
Exact Mass467.10
IUPAC Name(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2Cc3ccccc3[C@@H]12
InChIInChI=1S/C24H19ClFN3O4/c1-27-23-15-7-3-2-5-14(15)11-29(23)28-12-16(21(31)22(32)20(28)24(27)33)18(30)10-9-13-6-4-8-17(25)19(13)26/h2-8,12,23,32H,9-11H2,1H3/t23-/m0/s1
InChIKeyLBPUSNIDPLIGDX-QHCPKHFHSA-N
XLogP3.40
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
CID 158633948
7-[3-(3-chloro-2-fluorophenyl)propanoyl]-3'-ethoxy-9-hydroxy-2-methylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-1,8-dione
CID 148779790
(1'S,4S)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,2'-cyclopropane]-1'-carboxamide
CID 161063512
(4S,6S)-N-[(3-chloro-2-methylphenyl)methyl]-10-hydroxy-N,4,7-trimethyl-8,11-dioxo-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 170038285
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
(3S,6S)-12-[3-(2-fluorophenyl)propanoyl]-10-hydroxy-3-(methoxymethyl)-7-propan-2-yl-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
CID 159914440
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
(2'R,4R)-7-[3-(3-chloro-2-fluorophenyl)propanoyl]-2'-(hydroxymethyl)-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-1,8-dione
CID 159302738
1-benzyl-7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159999564
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312441
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-1,2,5,8-tetrazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158338648

Frequently Asked Questions

What is the IUPAC name of (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione?
The IUPAC name of (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione (CID 159303511) is (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione.
What is the SMILES notation for (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione?
The canonical SMILES for (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione is CN1C(=O)c2c(O)c(=O)c(C(=O)CCc3cccc(Cl)c3F)cn2N2Cc3ccccc3[C@@H]12.
What is the InChIKey of (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione?
The InChIKey is LBPUSNIDPLIGDX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClFN3O4/c1-27-23-15-7-3-2-5-14(15)11-29(23)28-12-16(21(31)22(32)20(28)24(27)33)18(30)10-9-13-6-4-8-17(25)19(13)26/h2-8,12,23,32H,9-11H2,1H3/t23-/m0/s1.
What are the key properties of (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione?
(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione has a molecular weight of 467.88 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione is sourced from PubChem (CID 159303511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).