10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C23H27ClN6O3 — CID 167211104

IUPAC10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCCCN3)n2)CC(C)O1
InChIInChI=1S/C23H27ClN6O3/c1-13-11-30(12-14(2)33-13)23-26-10-17(24)21(28-23)27-15-5-6-18-16(9-15)19-20(22(31)29(18)3)32-8-4-7-25-19/h5-6,9-10,13-14,25H,4,7-8,11-12H2,1-3H3,(H,26,27,28)
InChIKeyKROUBKFUJYBLAR-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.53
Rot. Bonds3

About 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 167211104) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID167211104
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCCCN3)n2)CC(C)O1
InChIInChI=1S/C23H27ClN6O3/c1-13-11-30(12-14(2)33-13)23-26-10-17(24)21(28-23)27-15-5-6-18-16(9-15)19-20(22(31)29(18)3)32-8-4-7-25-19/h5-6,9-10,13-14,25H,4,7-8,11-12H2,1-3H3,(H,26,27,28)
InChIKeyKROUBKFUJYBLAR-UHFFFAOYSA-N
XLogP3.53
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 167211104) is 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCCCN3)n2)CC(C)O1.
What is the InChIKey of 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is KROUBKFUJYBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-13-11-30(12-14(2)33-13)23-26-10-17(24)21(28-23)27-15-5-6-18-16(9-15)19-20(22(31)29(18)3)32-8-4-7-25-19/h5-6,9-10,13-14,25H,4,7-8,11-12H2,1-3H3,(H,26,27,28).
What are the key properties of 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 470.96 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[5-chloro-2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 167211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).