5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C20H23ClN6O2 — CID 137415822

IUPAC5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCn1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)n1
InChIInChI=1S/C20H23ClN6O2/c1-27-8-5-12(26-27)10-22-11-15-23-14-9-13(21)17-16(18(14)29-15)20(25-19(28)24-17)6-3-2-4-7-20/h5,8-9,22H,2-4,6-7,10-11H2,1H3,(H2,24,25,28)
InChIKeyPBCPBBAKVTYLPN-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.80
Rot. Bonds4

About 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415822) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415822
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCn1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)n1
InChIInChI=1S/C20H23ClN6O2/c1-27-8-5-12(26-27)10-22-11-15-23-14-9-13(21)17-16(18(14)29-15)20(25-19(28)24-17)6-3-2-4-7-20/h5,8-9,22H,2-4,6-7,10-11H2,1H3,(H2,24,25,28)
InChIKeyPBCPBBAKVTYLPN-UHFFFAOYSA-N
XLogP3.80
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415822) is 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is Cn1ccc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)n1.
What is the InChIKey of 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is PBCPBBAKVTYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-27-8-5-12(26-27)10-22-11-15-23-14-9-13(21)17-16(18(14)29-15)20(25-19(28)24-17)6-3-2-4-7-20/h5,8-9,22H,2-4,6-7,10-11H2,1H3,(H2,24,25,28).
What are the key properties of 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 414.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1-methylpyrazol-3-yl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).