(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

C27H28ClN5O4 — CID 110064346

IUPAC(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
SMILESO=C1CN(C(=O)c2cccnn2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C27H28ClN5O4/c28-20-10-11-24-22(16-20)26(35)29-12-4-5-14-33(27(36)23-9-6-13-30-32-23)17-25(34)31-21(18-37-24)15-19-7-2-1-3-8-19/h1-3,6-11,13,16,21H,4-5,12,14-15,17-18H2,(H,29,35)(H,31,34)/t21-/m1/s1
InChIKeySKHPSBFZXOJGEM-OAQYLSRUSA-N
MW522.01 g/mol
LogP2.90
Rot. Bonds3

About (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

(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 (PubChem CID 110064346) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110064346
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Name(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
SMILESO=C1CN(C(=O)c2cccnn2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C27H28ClN5O4/c28-20-10-11-24-22(16-20)26(35)29-12-4-5-14-33(27(36)23-9-6-13-30-32-23)17-25(34)31-21(18-37-24)15-19-7-2-1-3-8-19/h1-3,6-11,13,16,21H,4-5,12,14-15,17-18H2,(H,29,35)(H,31,34)/t21-/m1/s1
InChIKeySKHPSBFZXOJGEM-OAQYLSRUSA-N
XLogP2.90
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064344
(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066600
(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
(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069370
(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-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-(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-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
(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
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(C(=O)c2cccnn2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1.
What is the InChIKey of (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?
The InChIKey is SKHPSBFZXOJGEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c28-20-10-11-24-22(16-20)26(35)29-12-4-5-14-33(27(36)23-9-6-13-30-32-23)17-25(34)31-21(18-37-24)15-19-7-2-1-3-8-19/h1-3,6-11,13,16,21H,4-5,12,14-15,17-18H2,(H,29,35)(H,31,34)/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.01 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110064346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).