5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C20H21ClN4O4 — CID 142516396

IUPAC5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1CCCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)N1
InChIInChI=1S/C20H21ClN4O4/c21-12-9-11-10-13(18(27)25-8-4-5-14(26)24-25)29-17(11)15-16(12)22-19(28)23-20(15)6-2-1-3-7-20/h9-10H,1-8H2,(H,24,26)(H2,22,23,28)
InChIKeyUEOZRFSDBMRADK-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.65
Rot. Bonds1

About 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 142516396) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID142516396
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESO=C1CCCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)N1
InChIInChI=1S/C20H21ClN4O4/c21-12-9-11-10-13(18(27)25-8-4-5-14(26)24-25)29-17(11)15-16(12)22-19(28)23-20(15)6-2-1-3-7-20/h9-10H,1-8H2,(H,24,26)(H2,22,23,28)
InChIKeyUEOZRFSDBMRADK-UHFFFAOYSA-N
XLogP3.65
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 142516396) is 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is O=C1CCCN(C(=O)c2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)N1.
What is the InChIKey of 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is UEOZRFSDBMRADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-12-9-11-10-13(18(27)25-8-4-5-14(26)24-25)29-17(11)15-16(12)22-19(28)23-20(15)6-2-1-3-7-20/h9-10H,1-8H2,(H,24,26)(H2,22,23,28).
What are the key properties of 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 416.87 g/mol, XLogP of 3.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-oxodiazinane-1-carbonyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 142516396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).