N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide

C22H22ClF2N7O3 — CID 167211117

IUPACN-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide
SMILES[H]/N=C(\C)N(CC(C)(F)F)c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)C(=O)OCCN2)n1
InChIInChI=1S/C22H22ClF2N7O3/c1-11(26)32(10-22(2,24)25)21-28-9-14(23)18(30-21)29-12-4-5-15-13(8-12)17-16(19(33)31(15)3)20(34)35-7-6-27-17/h4-5,8-9,26-27H,6-7,10H2,1-3H3,(H,28,29,30)/b26-11+
InChIKeyNEKSOPOHLOPKMC-KBKYJPHKSA-N
MW505.91 g/mol
LogP3.77
Rot. Bonds5

About N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide

N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide (PubChem CID 167211117) has the molecular formula C22H22ClF2N7O3 and a molecular weight of 505.91 g/mol. Its IUPAC name is N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide
PubChem CID167211117
Molecular FormulaC22H22ClF2N7O3
Molecular Weight505.91 g/mol
Exact Mass505.14
IUPAC NameN-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide
SMILES[H]/N=C(\C)N(CC(C)(F)F)c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)C(=O)OCCN2)n1
InChIInChI=1S/C22H22ClF2N7O3/c1-11(26)32(10-22(2,24)25)21-28-9-14(23)18(30-21)29-12-4-5-15-13(8-12)17-16(19(33)31(15)3)20(34)35-7-6-27-17/h4-5,8-9,26-27H,6-7,10H2,1-3H3,(H,28,29,30)/b26-11+
InChIKeyNEKSOPOHLOPKMC-KBKYJPHKSA-N
XLogP3.77
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.91
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide?
The IUPAC name of N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide (CID 167211117) is N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide.
What is the SMILES notation for N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide?
The canonical SMILES for N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide is [H]/N=C(\C)N(CC(C)(F)F)c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)C(=O)OCCN2)n1.
What is the InChIKey of N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide?
The InChIKey is NEKSOPOHLOPKMC-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H22ClF2N7O3/c1-11(26)32(10-22(2,24)25)21-28-9-14(23)18(30-21)29-12-4-5-15-13(8-12)17-16(19(33)31(15)3)20(34)35-7-6-27-17/h4-5,8-9,26-27H,6-7,10H2,1-3H3,(H,28,29,30)/b26-11+.
What are the key properties of N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide?
N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide has a molecular weight of 505.91 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl)amino]pyrimidin-2-yl]-N-(2,2-difluoropropyl)ethanimidamide is sourced from PubChem (CID 167211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).