(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C20H21N5O2 — CID 86727297

IUPAC(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIInChI=1S/C20H21N5O2/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyMGOWCBLZKRMJBQ-LBPRGKRZSA-N
MW363.42 g/mol
LogP1.77
Rot. Bonds3

About (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727297) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727297
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIInChI=1S/C20H21N5O2/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyMGOWCBLZKRMJBQ-LBPRGKRZSA-N
XLogP1.77
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727297) is (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21.
What is the InChIKey of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is MGOWCBLZKRMJBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26)/t12-/m0/s1.
What are the key properties of (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 363.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).