N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C18H21FN4O4 — CID 167901243

IUPACN-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nc(OC)ncc1F)C2
InChIInChI=1S/C18H21FN4O4/c1-18(2)10-23(9-11-5-6-12(25-3)7-14(11)27-18)17(24)22-15-13(19)8-20-16(21-15)26-4/h5-8H,9-10H2,1-4H3,(H,20,21,22,24)
InChIKeyPOAQUWILMPWANI-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.84
Rot. Bonds3

About N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 167901243) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID167901243
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC NameN-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nc(OC)ncc1F)C2
InChIInChI=1S/C18H21FN4O4/c1-18(2)10-23(9-11-5-6-12(25-3)7-14(11)27-18)17(24)22-15-13(19)8-20-16(21-15)26-4/h5-8H,9-10H2,1-4H3,(H,20,21,22,24)
InChIKeyPOAQUWILMPWANI-UHFFFAOYSA-N
XLogP2.84
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238171
8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167841596
8-methoxy-2,2-dimethyl-N-(1,2-thiazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166252265
N-(2,6-dimethyl-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167801542
8-methoxy-2,2-dimethyl-N-(1,2,5-thiadiazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167777535
8-methoxy-N-(2-methoxy-3-pyridinyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238182
8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128857558
N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166383947
N-(5-ethyl-1-methylpyrazol-3-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238255
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238172
8-methoxy-2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167963515
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 167901243) is N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nc(OC)ncc1F)C2.
What is the InChIKey of N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is POAQUWILMPWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-18(2)10-23(9-11-5-6-12(25-3)7-14(11)27-18)17(24)22-15-13(19)8-20-16(21-15)26-4/h5-8H,9-10H2,1-4H3,(H,20,21,22,24).
What are the key properties of N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 167901243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).