(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione

C27H30ClFN4O4 — CID 157101154

IUPAC(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
SMILESCC(C)[C@@H]1CC(=O)Cc2ccc(Cl)cc2Nc2ncnc3cc(OCCF)c(cc23)OCCCNC1=O
InChIInChI=1S/C27H30ClFN4O4/c1-16(2)20-12-19(34)10-17-4-5-18(28)11-22(17)33-26-21-13-24(36-8-3-7-30-27(20)35)25(37-9-6-29)14-23(21)31-15-32-26/h4-5,11,13-16,20H,3,6-10,12H2,1-2H3,(H,30,35)(H,31,32,33)/t20-/m0/s1
InChIKeyAFTVYBKDNFVZLV-FQEVSTJZSA-N
MW529.01 g/mol
LogP5.05
Rot. Bonds4

About (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione

(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione (PubChem CID 157101154) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione.

Molecular Properties

Compound Name(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
PubChem CID157101154
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
SMILESCC(C)[C@@H]1CC(=O)Cc2ccc(Cl)cc2Nc2ncnc3cc(OCCF)c(cc23)OCCCNC1=O
InChIInChI=1S/C27H30ClFN4O4/c1-16(2)20-12-19(34)10-17-4-5-18(28)11-22(17)33-26-21-13-24(36-8-3-7-30-27(20)35)25(37-9-6-29)14-23(21)31-15-32-26/h4-5,11,13-16,20H,3,6-10,12H2,1-2H3,(H,30,35)(H,31,32,33)/t20-/m0/s1
InChIKeyAFTVYBKDNFVZLV-FQEVSTJZSA-N
XLogP5.05
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione with MolForge

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Related Compounds

(12R)-5-chloro-20-(2-(18F)fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101156
19-butoxy-5-chloro-6-fluoro-10,11-dimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 143239629
5-chloro-19-methoxy-14-(2-morpholin-4-ylethyl)-17-oxa-2,14,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaene-10,13-dione
CID 158044489
6-fluoro-19-[3-[2-hydroxyethyl(methyl)amino]propoxy]-5,10,11-trimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaen-12-one
CID 143239597
(11S)-5-chloro-6-fluoro-10,11-dimethyl-19-(3-piperazin-1-ylpropoxy)-17-oxa-2,10,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 161290222
5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one
CID 66717994
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 90393104
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
CID 68555719
(14S)-13,14-dimethyl-22-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176031

Frequently Asked Questions

What is the IUPAC name of (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione?
The IUPAC name of (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione (CID 157101154) is (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione.
What is the SMILES notation for (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione?
The canonical SMILES for (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione is CC(C)[C@@H]1CC(=O)Cc2ccc(Cl)cc2Nc2ncnc3cc(OCCF)c(cc23)OCCCNC1=O.
What is the InChIKey of (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione?
The InChIKey is AFTVYBKDNFVZLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-16(2)20-12-19(34)10-17-4-5-18(28)11-22(17)33-26-21-13-24(36-8-3-7-30-27(20)35)25(37-9-6-29)14-23(21)31-15-32-26/h4-5,11,13-16,20H,3,6-10,12H2,1-2H3,(H,30,35)(H,31,32,33)/t20-/m0/s1.
What are the key properties of (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione?
(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione has a molecular weight of 529.01 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione is sourced from PubChem (CID 157101154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).