(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C34H39FN4O5 — CID 175652736

IUPAC(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CCC(=O)NC(Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C34H39FN4O5/c1-34(2,24-13-15-25(35)16-14-24)22-37-32(42)27-17-18-30(40)38-28(21-23-9-4-3-5-10-23)33(43)36-19-8-20-44-29-12-7-6-11-26(29)31(41)39-27/h3-7,9-16,27-28H,8,17-22H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)(H,39,41)/t27-,28?/m0/s1
InChIKeyBAEMCWDDPFBGGL-MBMZGMDYSA-N
MW602.71 g/mol
LogP3.42
Rot. Bonds6

About (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 175652736) has the molecular formula C34H39FN4O5 and a molecular weight of 602.71 g/mol. Its IUPAC name is (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

Compound Name(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
PubChem CID175652736
Molecular FormulaC34H39FN4O5
Molecular Weight602.71 g/mol
Exact Mass602.29
IUPAC Name(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CCC(=O)NC(Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C34H39FN4O5/c1-34(2,24-13-15-25(35)16-14-24)22-37-32(42)27-17-18-30(40)38-28(21-23-9-4-3-5-10-23)33(43)36-19-8-20-44-29-12-7-6-11-26(29)31(41)39-27/h3-7,9-16,27-28H,8,17-22H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)(H,39,41)/t27-,28?/m0/s1
InChIKeyBAEMCWDDPFBGGL-MBMZGMDYSA-N
XLogP3.42
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076051
(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 110062470
(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
(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133079957
(4R,7S,11S)-N-[2-(4-fluorophenyl)-2-methylpropyl]-7-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077581
(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075303
(8S,15S)-8-benzyl-11,11-dimethyl-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133077262
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
(4R,7S,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-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 133077398
(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,11S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076946
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-[(4-hydroxyphenyl)methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076532

Frequently Asked Questions

What is the IUPAC name of (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The IUPAC name of (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 175652736) is (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.
What is the SMILES notation for (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The canonical SMILES for (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is CC(C)(CNC(=O)[C@@H]1CCC(=O)NC(Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1)c1ccc(F)cc1.
What is the InChIKey of (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The InChIKey is BAEMCWDDPFBGGL-MBMZGMDYSA-N. The full InChI is InChI=1S/C34H39FN4O5/c1-34(2,24-13-15-25(35)16-14-24)22-37-32(42)27-17-18-30(40)38-28(21-23-9-4-3-5-10-23)33(43)36-19-8-20-44-29-12-7-6-11-26(29)31(41)39-27/h3-7,9-16,27-28H,8,17-22H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)(H,39,41)/t27-,28?/m0/s1.
What are the key properties of (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
(13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 602.71 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-8-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 175652736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).