9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C16H21N5O2 — CID 118721549

IUPAC9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CCCNCC3)cc12
InChIInChI=1S/C16H21N5O2/c22-16-9-21-13-8-12(18-11-2-1-6-17-7-5-11)3-4-14(13)23-10-15(21)19-20-16/h3-4,8,11,17-18H,1-2,5-7,9-10H2,(H,20,22)
InChIKeyOMQCNSKZLNYXPN-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.88
Rot. Bonds2

About 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 118721549) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID118721549
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESO=C1CN2C(=NN1)COc1ccc(NC3CCCNCC3)cc12
InChIInChI=1S/C16H21N5O2/c22-16-9-21-13-8-12(18-11-2-1-6-17-7-5-11)3-4-14(13)23-10-15(21)19-20-16/h3-4,8,11,17-18H,1-2,5-7,9-10H2,(H,20,22)
InChIKeyOMQCNSKZLNYXPN-UHFFFAOYSA-N
XLogP0.88
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.88
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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Related Compounds

(1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-
CID 3071991
(1r)-9-(Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76287526
9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286333
(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727318
9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90219670
9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90220574
9-(azetidin-3-ylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721560
9-(azetidin-3-ylamino)-1-ethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721561
9-(azetidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721284
9-(pyrrolidin-3-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 118721546
N-(2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)piperidine-4-carboxamide
CID 118721557
1-methyl-N-(2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)piperidine-4-carboxamide
CID 118721558

Frequently Asked Questions

What is the IUPAC name of 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 118721549) is 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is O=C1CN2C(=NN1)COc1ccc(NC3CCCNCC3)cc12.
What is the InChIKey of 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is OMQCNSKZLNYXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-16-9-21-13-8-12(18-11-2-1-6-17-7-5-11)3-4-14(13)23-10-15(21)19-20-16/h3-4,8,11,17-18H,1-2,5-7,9-10H2,(H,20,22).
What are the key properties of 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 315.38 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azepan-4-ylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 118721549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).