(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone

C19H18ClFN4O2 — CID 138699359

IUPAC(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(C1)CN(c1cc(F)ccn1)C2)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C19H18ClFN4O2/c20-13-1-2-15-16(7-13)27-6-5-25(15)18(26)24-11-19(12-24)9-23(10-19)17-8-14(21)3-4-22-17/h1-4,7-8H,5-6,9-12H2
InChIKeyYLERXHMWPZFKQN-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.02
Rot. Bonds1

About (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 138699359) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID138699359
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(C1)CN(c1cc(F)ccn1)C2)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C19H18ClFN4O2/c20-13-1-2-15-16(7-13)27-6-5-25(15)18(26)24-11-19(12-24)9-23(10-19)17-8-14(21)3-4-22-17/h1-4,7-8H,5-6,9-12H2
InChIKeyYLERXHMWPZFKQN-UHFFFAOYSA-N
XLogP3.02
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

(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
[6-(5-bromopyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460288
(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460386
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-[5-(difluoromethoxy)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699419
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460370
(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
(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
(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460458
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
(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-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 138699359) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(C1)CN(c1cc(F)ccn1)C2)N1CCOc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is YLERXHMWPZFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c20-13-1-2-15-16(7-13)27-6-5-25(15)18(26)24-11-19(12-24)9-23(10-19)17-8-14(21)3-4-22-17/h1-4,7-8H,5-6,9-12H2.
What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 388.83 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 138699359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).