(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

C30H37FN4O5 — CID 133074951

IUPAC(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
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C30H37FN4O5/c1-19(2)24-18-40-26-8-4-3-6-22(26)28(37)33-23(29(38)32-16-15-20-9-11-21(31)12-10-20)13-14-27(36)35-17-5-7-25(35)30(39)34-24/h3-4,6,8-12,19,23-25H,5,7,13-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t23-,24+,25+/m0/s1
InChIKeyYTKLFSFPVIIXBK-ISJGIBHGSA-N
MW552.65 g/mol
LogP2.59
Rot. Bonds5

About (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

(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 (PubChem CID 133074951) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133074951
Molecular FormulaC30H37FN4O5
Molecular Weight552.65 g/mol
Exact Mass552.27
IUPAC Name(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
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N2CCC[C@@H]2C(=O)N1
InChIInChI=1S/C30H37FN4O5/c1-19(2)24-18-40-26-8-4-3-6-22(26)28(37)33-23(29(38)32-16-15-20-9-11-21(31)12-10-20)13-14-27(36)35-17-5-7-25(35)30(39)34-24/h3-4,6,8-12,19,23-25H,5,7,13-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t23-,24+,25+/m0/s1
InChIKeyYTKLFSFPVIIXBK-ISJGIBHGSA-N
XLogP2.59
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(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
(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
(4R,7R,15S)-4-methyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxylic acid
CID 133068138
(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
(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-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 133076044
(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
(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
(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
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991396

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccc(F)cc2)CCC(=O)N2CCC[C@@H]2C(=O)N1.
What is the InChIKey of (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?
The InChIKey is YTKLFSFPVIIXBK-ISJGIBHGSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-19(2)24-18-40-26-8-4-3-6-22(26)28(37)33-23(29(38)32-16-15-20-9-11-21(31)12-10-20)13-14-27(36)35-17-5-7-25(35)30(39)34-24/h3-4,6,8-12,19,23-25H,5,7,13-18H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t23-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.65 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133074951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).