N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine

C19H14ClFN4O3 — CID 11440987

IUPACN-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc(OC)c2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1N=C2
InChIInChI=1S/C19H14ClFN4O3/c1-26-11-6-15(27-2)12-8-22-17-18(23-9-24-19(17)28-16(12)7-11)25-10-3-4-14(21)13(20)5-10/h3-9H,1-2H3,(H,23,24,25)
InChIKeyBNYOTLYXIATUJU-UHFFFAOYSA-N
MW400.80 g/mol
LogP4.89
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11440987) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11440987
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc(OC)c2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1N=C2
InChIInChI=1S/C19H14ClFN4O3/c1-26-11-6-15(27-2)12-8-22-17-18(23-9-24-19(17)28-16(12)7-11)25-10-3-4-14(21)13(20)5-10/h3-9H,1-2H3,(H,23,24,25)
InChIKeyBNYOTLYXIATUJU-UHFFFAOYSA-N
XLogP4.89
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993705
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
4-(3-chloro-4-fluoroanilino)-7-methoxy-5-prop-2-enylquinazolin-6-ol
CID 11462529
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11440987) is N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc(OC)c2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1N=C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is BNYOTLYXIATUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c1-26-11-6-15(27-2)12-8-22-17-18(23-9-24-19(17)28-16(12)7-11)25-10-3-4-14(21)13(20)5-10/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 400.80 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7,9-dimethoxypyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11440987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).