(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide

C34H38ClFN4O6 — CID 133075020

IUPAC(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide
SMILESCC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N1
InChIInChI=1S/C34H38ClFN4O6/c1-21(2)28-20-46-30-13-9-23(35)19-26(30)32(42)38-17-18-45-29-6-4-3-5-25(29)33(43)40-27(12-14-31(41)39-28)34(44)37-16-15-22-7-10-24(36)11-8-22/h3-11,13,19,21,27-28H,12,14-18,20H2,1-2H3,(H,37,44)(H,38,42)(H,39,41)(H,40,43)/t27-,28-/m0/s1
InChIKeyLISGTTKKRBRVOP-NSOVKSMOSA-N
MW653.15 g/mol
LogP4.06
Rot. Bonds5

About (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide

(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide (PubChem CID 133075020) has the molecular formula C34H38ClFN4O6 and a molecular weight of 653.15 g/mol. Its IUPAC name is (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide.

Molecular Properties

Compound Name(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide
PubChem CID133075020
Molecular FormulaC34H38ClFN4O6
Molecular Weight653.15 g/mol
Exact Mass652.25
IUPAC Name(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide
SMILESCC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N1
InChIInChI=1S/C34H38ClFN4O6/c1-21(2)28-20-46-30-13-9-23(35)19-26(30)32(42)38-17-18-45-29-6-4-3-5-25(29)33(43)40-27(12-14-31(41)39-28)34(44)37-16-15-22-7-10-24(36)11-8-22/h3-11,13,19,21,27-28H,12,14-18,20H2,1-2H3,(H,37,44)(H,38,42)(H,39,41)(H,40,43)/t27-,28-/m0/s1
InChIKeyLISGTTKKRBRVOP-NSOVKSMOSA-N
XLogP4.06
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.15
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide with MolForge

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Related Compounds

(4S,7R,15S)-N-[2-(4-fluorophenyl)ethyl]-6,12,17-trioxo-4-propan-2-yl-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074951
(12S)-17-chloro-N-[2-(4-chlorophenyl)ethyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066940
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(4S,12S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076330
(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076155
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074503
(7S,11S)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(4S,7R,12S)-N-[3-(dimethylamino)propyl]-6,9,14-trioxo-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075225
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076991

Frequently Asked Questions

What is the IUPAC name of (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide?
The IUPAC name of (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide (CID 133075020) is (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide.
What is the SMILES notation for (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide?
The canonical SMILES for (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide is CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N1.
What is the InChIKey of (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide?
The InChIKey is LISGTTKKRBRVOP-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H38ClFN4O6/c1-21(2)28-20-46-30-13-9-23(35)19-26(30)32(42)38-17-18-45-29-6-4-3-5-25(29)33(43)40-27(12-14-31(41)39-28)34(44)37-16-15-22-7-10-24(36)11-8-22/h3-11,13,19,21,27-28H,12,14-18,20H2,1-2H3,(H,37,44)(H,38,42)(H,39,41)(H,40,43)/t27-,28-/m0/s1.
What are the key properties of (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide?
(15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide has a molecular weight of 653.15 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,20S)-9-chloro-N-[2-(4-fluorophenyl)ethyl]-6,17,22-trioxo-15-propan-2-yl-2,13-dioxa-5,16,21-triazatricyclo[21.4.0.07,12]heptacosa-1(27),7(12),8,10,23,25-hexaene-20-carboxamide is sourced from PubChem (CID 133075020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).