1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

C26H32ClN7O3 — CID 146188919

IUPAC1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESC[C@H]1CCOc2c(c3cc(Nc4nc(N5CCC(C(=O)N(C)C)CC5)ncc4Cl)ccc3n(C)c2=O)N1
InChIInChI=1S/C26H32ClN7O3/c1-15-9-12-37-22-21(29-15)18-13-17(5-6-20(18)33(4)25(22)36)30-23-19(27)14-28-26(31-23)34-10-7-16(8-11-34)24(35)32(2)3/h5-6,13-16,29H,7-12H2,1-4H3,(H,28,30,31)/t15-/m0/s1
InChIKeyQCUPYMGPYYDREU-HNNXBMFYSA-N
MW526.04 g/mol
LogP3.61
Rot. Bonds4

About 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 146188919) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID146188919
Molecular FormulaC26H32ClN7O3
Molecular Weight526.04 g/mol
Exact Mass525.23
IUPAC Name1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESC[C@H]1CCOc2c(c3cc(Nc4nc(N5CCC(C(=O)N(C)C)CC5)ncc4Cl)ccc3n(C)c2=O)N1
InChIInChI=1S/C26H32ClN7O3/c1-15-9-12-37-22-21(29-15)18-13-17(5-6-20(18)33(4)25(22)36)30-23-19(27)14-28-26(31-23)34-10-7-16(8-11-34)24(35)32(2)3/h5-6,13-16,29H,7-12H2,1-4H3,(H,28,30,31)/t15-/m0/s1
InChIKeyQCUPYMGPYYDREU-HNNXBMFYSA-N
XLogP3.61
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 146188919) is 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is C[C@H]1CCOc2c(c3cc(Nc4nc(N5CCC(C(=O)N(C)C)CC5)ncc4Cl)ccc3n(C)c2=O)N1.
What is the InChIKey of 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is QCUPYMGPYYDREU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-15-9-12-37-22-21(29-15)18-13-17(5-6-20(18)33(4)25(22)36)30-23-19(27)14-28-26(31-23)34-10-7-16(8-11-34)24(35)32(2)3/h5-6,13-16,29H,7-12H2,1-4H3,(H,28,30,31)/t15-/m0/s1.
What are the key properties of 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[(2S)-2,7-dimethyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 146188919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).