butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate

C23H31ClFN5O2S — CID 169255745

IUPACbutyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate
SMILESCCCCOC(=O)N1CCNc2nc(SCC)nc3c(F)c(Cl)nc(c23)C(C)CC2CC[C@@H]21
InChIInChI=1S/C23H31ClFN5O2S/c1-4-6-11-32-23(31)30-10-9-26-21-16-18(13(3)12-14-7-8-15(14)30)27-20(24)17(25)19(16)28-22(29-21)33-5-2/h13-15H,4-12H2,1-3H3,(H,26,28,29)/t13?,14?,15-/m0/s1
InChIKeyUMGNPHRAFRXCSD-NRXISQOPSA-N
MW496.05 g/mol
LogP5.87
Rot. Bonds5

About butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate

butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate (PubChem CID 169255745) has the molecular formula C23H31ClFN5O2S and a molecular weight of 496.05 g/mol. Its IUPAC name is butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate.

Molecular Properties

Compound Namebutyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate
PubChem CID169255745
Molecular FormulaC23H31ClFN5O2S
Molecular Weight496.05 g/mol
Exact Mass495.19
IUPAC Namebutyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate
SMILESCCCCOC(=O)N1CCNc2nc(SCC)nc3c(F)c(Cl)nc(c23)C(C)CC2CC[C@@H]21
InChIInChI=1S/C23H31ClFN5O2S/c1-4-6-11-32-23(31)30-10-9-26-21-16-18(13(3)12-14-7-8-15(14)30)27-20(24)17(25)19(16)28-22(29-21)33-5-2/h13-15H,4-12H2,1-3H3,(H,26,28,29)/t13?,14?,15-/m0/s1
InChIKeyUMGNPHRAFRXCSD-NRXISQOPSA-N
XLogP5.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
CID 169254895
Tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255003
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
CID 169255179
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate
CID 169255198
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555
tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate
CID 169255782
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
5-[2-(Azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255988
tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314936

Frequently Asked Questions

What is the IUPAC name of butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate?
The IUPAC name of butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate (CID 169255745) is butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate.
What is the SMILES notation for butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate?
The canonical SMILES for butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate is CCCCOC(=O)N1CCNc2nc(SCC)nc3c(F)c(Cl)nc(c23)C(C)CC2CC[C@@H]21.
What is the InChIKey of butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate?
The InChIKey is UMGNPHRAFRXCSD-NRXISQOPSA-N. The full InChI is InChI=1S/C23H31ClFN5O2S/c1-4-6-11-32-23(31)30-10-9-26-21-16-18(13(3)12-14-7-8-15(14)30)27-20(24)17(25)19(16)28-22(29-21)33-5-2/h13-15H,4-12H2,1-3H3,(H,26,28,29)/t13?,14?,15-/m0/s1.
What are the key properties of butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate?
butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate has a molecular weight of 496.05 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate is sourced from PubChem (CID 169255745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).