(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide

C25H33ClN4O5 — CID 110062495

IUPAC(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide
SMILESC[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)NC2CCC2)CCC(=O)N2CCC[C@H]2C(=O)N1C
InChIInChI=1S/C25H33ClN4O5/c1-15-14-35-21-10-8-16(26)13-18(21)23(32)28-19(24(33)27-17-5-3-6-17)9-11-22(31)30-12-4-7-20(30)25(34)29(15)2/h8,10,13,15,17,19-20H,3-7,9,11-12,14H2,1-2H3,(H,27,33)(H,28,32)/t15-,19+,20+/m1/s1
InChIKeyNBLOAPPSJVTINH-XPGWFJOJSA-N
MW505.02 g/mol
LogP2.12
Rot. Bonds2

About (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide

(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide (PubChem CID 110062495) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide.

Molecular Properties

Compound Name(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide
PubChem CID110062495
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Name(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide
SMILESC[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)NC2CCC2)CCC(=O)N2CCC[C@H]2C(=O)N1C
InChIInChI=1S/C25H33ClN4O5/c1-15-14-35-21-10-8-16(26)13-18(21)23(32)28-19(24(33)27-17-5-3-6-17)9-11-22(31)30-12-4-7-20(30)25(34)29(15)2/h8,10,13,15,17,19-20H,3-7,9,11-12,14H2,1-2H3,(H,27,33)(H,28,32)/t15-,19+,20+/m1/s1
InChIKeyNBLOAPPSJVTINH-XPGWFJOJSA-N
XLogP2.12
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide with MolForge

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Related Compounds

(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
(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
(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998892
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042
(4S,11R,17R)-17-benzyl-N-[2-(4-chlorophenoxy)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076054
(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-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-9,14-dioxo-2-oxa-8,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-12-carboxamide
CID 110066918
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(4R)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133068972
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cycloheptylacetamide
CID 53034082

Frequently Asked Questions

What is the IUPAC name of (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide?
The IUPAC name of (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide (CID 110062495) is (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide.
What is the SMILES notation for (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide?
The canonical SMILES for (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide is C[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)NC2CCC2)CCC(=O)N2CCC[C@H]2C(=O)N1C.
What is the InChIKey of (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide?
The InChIKey is NBLOAPPSJVTINH-XPGWFJOJSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-15-14-35-21-10-8-16(26)13-18(21)23(32)28-19(24(33)27-17-5-3-6-17)9-11-22(31)30-12-4-7-20(30)25(34)29(15)2/h8,10,13,15,17,19-20H,3-7,9,11-12,14H2,1-2H3,(H,27,33)(H,28,32)/t15-,19+,20+/m1/s1.
What are the key properties of (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide?
(4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,15S)-20-chloro-N-cyclobutyl-4,5-dimethyl-6,12,17-trioxo-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(18),19,21-triene-15-carboxamide is sourced from PubChem (CID 110062495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).