2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide

C16H20ClN5O2 — CID 138460639

IUPAC2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide
SMILES[H]/N=C(\N)N1CC2(CN(C(=O)N3c4ccc(Cl)cc4OCC3C)C2)C1
InChIInChI=1S/C16H20ClN5O2/c1-10-5-24-13-4-11(17)2-3-12(13)22(10)15(23)21-8-16(9-21)6-20(7-16)14(18)19/h2-4,10H,5-9H2,1H3,(H3,18,19)
InChIKeyUABHJCFVXVHWAX-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.56
Rot. Bonds

About 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide

2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide (PubChem CID 138460639) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide.

Molecular Properties

Compound Name2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide
PubChem CID138460639
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide
SMILES[H]/N=C(\N)N1CC2(CN(C(=O)N3c4ccc(Cl)cc4OCC3C)C2)C1
InChIInChI=1S/C16H20ClN5O2/c1-10-5-24-13-4-11(17)2-3-12(13)22(10)15(23)21-8-16(9-21)6-20(7-16)14(18)19/h2-4,10H,5-9H2,1H3,(H3,18,19)
InChIKeyUABHJCFVXVHWAX-UHFFFAOYSA-N
XLogP1.56
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460625
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(6-pyridin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460192
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(2-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699391
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460202
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 138460355
2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 138460189
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone
CID 138460352
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699314
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
2-(7-chloro-4-ethyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetic acid
CID 121199748
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(3-methoxypyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460611

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide?
The IUPAC name of 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide (CID 138460639) is 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide.
What is the SMILES notation for 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide?
The canonical SMILES for 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide is [H]/N=C(\N)N1CC2(CN(C(=O)N3c4ccc(Cl)cc4OCC3C)C2)C1.
What is the InChIKey of 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide?
The InChIKey is UABHJCFVXVHWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-10-5-24-13-4-11(17)2-3-12(13)22(10)15(23)21-8-16(9-21)6-20(7-16)14(18)19/h2-4,10H,5-9H2,1H3,(H3,18,19).
What are the key properties of 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide?
2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide has a molecular weight of 349.82 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide is sourced from PubChem (CID 138460639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).