(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C21H21ClN4O4 — CID 39946394

IUPAC(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)NN(c2ccccc2)C1=O
InChIInChI=1S/C21H21ClN4O4/c1-13-21(28)26(15-6-3-2-4-7-15)25-19(24-13)20(27)23-12-14-10-16(22)18-17(11-14)29-8-5-9-30-18/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyQAGYQZSMBBUULJ-ZDUSSCGKSA-N
MW428.88 g/mol
LogP2.46
Rot. Bonds4

About (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 39946394) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID39946394
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)NN(c2ccccc2)C1=O
InChIInChI=1S/C21H21ClN4O4/c1-13-21(28)26(15-6-3-2-4-7-15)25-19(24-13)20(27)23-12-14-10-16(22)18-17(11-14)29-8-5-9-30-18/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyQAGYQZSMBBUULJ-ZDUSSCGKSA-N
XLogP2.46
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 39946394) is (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is C[C@@H]1N=C(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)NN(c2ccccc2)C1=O.
What is the InChIKey of (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is QAGYQZSMBBUULJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13-21(28)26(15-6-3-2-4-7-15)25-19(24-13)20(27)23-12-14-10-16(22)18-17(11-14)29-8-5-9-30-18/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,23,27)(H,24,25)/t13-/m0/s1.
What are the key properties of (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 39946394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).