(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide

C19H18ClN4O2+ — CID 7328242

IUPAC(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)N/C(=[N+]2\CCc3ccccc32)N1
InChIInChI=1S/C19H17ClN4O2/c20-13-5-7-14(8-6-13)21-18(26)15-11-17(25)23-19(22-15)24-10-9-12-3-1-2-4-16(12)24/h1-8,15H,9-11H2,(H2,21,22,23,25,26)/p+1/t15-/m0/s1
InChIKeyWJWROQUVJMCXMS-HNNXBMFYSA-O
MW369.83 g/mol
LogP2.01
Rot. Bonds2

About (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide

(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 7328242) has the molecular formula C19H18ClN4O2+ and a molecular weight of 369.83 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID7328242
Molecular FormulaC19H18ClN4O2+
Molecular Weight369.83 g/mol
Exact Mass369.11
IUPAC Name(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)N/C(=[N+]2\CCc3ccccc32)N1
InChIInChI=1S/C19H17ClN4O2/c20-13-5-7-14(8-6-13)21-18(26)15-11-17(25)23-19(22-15)24-10-9-12-3-1-2-4-16(12)24/h1-8,15H,9-11H2,(H2,21,22,23,25,26)/p+1/t15-/m0/s1
InChIKeyWJWROQUVJMCXMS-HNNXBMFYSA-O
XLogP2.01
TPSA73.24 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ium-4-ylidene-6-oxo-N-phenyl-1,3-diazinane-4-carboxamide
CID 3505690
N-(4-ethylphenyl)-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 167013292
(4S)-N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51478917
N-(4-chlorophenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901174
(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide
CID 163758060
N-(4-chloro-3-fluorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76887353
N-(3,5-dichlorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 46216647
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76892365
6-oxo-N-phenyldiazinane-3-carboxamide
CID 78211041

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide (CID 7328242) is (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)N/C(=[N+]2\CCc3ccccc32)N1.
What is the InChIKey of (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is WJWROQUVJMCXMS-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H17ClN4O2/c20-13-5-7-14(8-6-13)21-18(26)15-11-17(25)23-19(22-15)24-10-9-12-3-1-2-4-16(12)24/h1-8,15H,9-11H2,(H2,21,22,23,25,26)/p+1/t15-/m0/s1.
What are the key properties of (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide?
(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 369.83 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 7328242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).