(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C22H27ClN4O5 — CID 133072234

IUPAC(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1
InChIInChI=1S/C22H27ClN4O5/c1-3-16-11-19(32-26-16)22(30)27-9-5-4-8-24-21(29)17-10-15(23)6-7-18(17)31-13-14(2)25-20(28)12-27/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-/m1/s1
InChIKeyCQWOAIUSZSYEDU-CQSZACIVSA-N
MW462.93 g/mol
LogP2.44
Rot. Bonds2

About (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133072234) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133072234
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Name(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1
InChIInChI=1S/C22H27ClN4O5/c1-3-16-11-19(32-26-16)22(30)27-9-5-4-8-24-21(29)17-10-15(23)6-7-18(17)31-13-14(2)25-20(28)12-27/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-/m1/s1
InChIKeyCQWOAIUSZSYEDU-CQSZACIVSA-N
XLogP2.44
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Related Compounds

(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
(4S)-17-chloro-4-methyl-8-(2-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133071935
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069368
(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
(4S)-17-chloro-8-[2-(2-fluorophenoxy)acetyl]-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069268
(4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065773
(4R)-17-chloro-4-propan-2-yl-8-(pyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067601
(4S)-17-chloro-8-(5-chloro-1-benzofuran-2-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070390
(4R)-17-chloro-8-(2-methylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069235
(4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069255

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133072234) is (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1.
What is the InChIKey of (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is CQWOAIUSZSYEDU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-3-16-11-19(32-26-16)22(30)27-9-5-4-8-24-21(29)17-10-15(23)6-7-18(17)31-13-14(2)25-20(28)12-27/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-/m1/s1.
What are the key properties of (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 462.93 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-17-chloro-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133072234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).