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

C25H31ClN4O4 — CID 133067692

IUPAC(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccn2)CC(=O)N1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)13-19-16-34-22-9-8-18(26)14-20(22)24(32)28-11-5-6-12-30(15-23(31)29-19)25(33)21-7-3-4-10-27-21/h3-4,7-10,14,17,19H,5-6,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyJQTRBSWMDYBGEB-LJQANCHMSA-N
MW487.00 g/mol
LogP3.31
Rot. Bonds3

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

(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067692) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-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-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID133067692
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccn2)CC(=O)N1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)13-19-16-34-22-9-8-18(26)14-20(22)24(32)28-11-5-6-12-30(15-23(31)29-19)25(33)21-7-3-4-10-27-21/h3-4,7-10,14,17,19H,5-6,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyJQTRBSWMDYBGEB-LJQANCHMSA-N
XLogP3.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-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

(4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066479
(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067493
(4R)-17-chloro-8-(1H-indazole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064478
(4S)-17-chloro-8-(2-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066404
(4R)-17-chloro-8-(3,5-difluorobenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070235
(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
(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066615
(4R)-17-chloro-8-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066030
(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066596
(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066403
(4S)-17-chloro-4-(2-methylpropyl)-8-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066461
(4R)-4-benzyl-17-chloro-8-(pyridazine-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064346

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-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-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067692) is (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-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-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-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-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccn2)CC(=O)N1.
What is the InChIKey of (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is JQTRBSWMDYBGEB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-17(2)13-19-16-34-22-9-8-18(26)14-20(22)24(32)28-11-5-6-12-30(15-23(31)29-19)25(33)21-7-3-4-10-27-21/h3-4,7-10,14,17,19H,5-6,11-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 487.00 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).