N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

C20H18F2N6O2 — CID 172566310

IUPACN-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(Nc1cnc(N2CC(C(F)F)C2)nc1)c1ccc2c(c1)-c1cncn1CCO2
InChIInChI=1S/C20H18F2N6O2/c21-18(22)13-9-28(10-13)20-24-6-14(7-25-20)26-19(29)12-1-2-17-15(5-12)16-8-23-11-27(16)3-4-30-17/h1-2,5-8,11,13,18H,3-4,9-10H2,(H,26,29)
InChIKeyAFFXEERXPJBHFI-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.69
Rot. Bonds4

About N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide

N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 172566310) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
PubChem CID172566310
Molecular FormulaC20H18F2N6O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC NameN-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(Nc1cnc(N2CC(C(F)F)C2)nc1)c1ccc2c(c1)-c1cncn1CCO2
InChIInChI=1S/C20H18F2N6O2/c21-18(22)13-9-28(10-13)20-24-6-14(7-25-20)26-19(29)12-1-2-17-15(5-12)16-8-23-11-27(16)3-4-30-17/h1-2,5-8,11,13,18H,3-4,9-10H2,(H,26,29)
InChIKeyAFFXEERXPJBHFI-UHFFFAOYSA-N
XLogP2.69
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1-benzofuran-6-yl)-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566263
tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172566428
N-(4-methylsulfonylcyclohexyl)-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566337
N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide
CID 172566384
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
CID 91967957
3,4-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164633
N-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 53164816
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108518
4-iodo-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 122299046
3-fluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014754
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 71789978
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide (CID 172566310) is N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is O=C(Nc1cnc(N2CC(C(F)F)C2)nc1)c1ccc2c(c1)-c1cncn1CCO2.
What is the InChIKey of N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is AFFXEERXPJBHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c21-18(22)13-9-28(10-13)20-24-6-14(7-25-20)26-19(29)12-1-2-17-15(5-12)16-8-23-11-27(16)3-4-30-17/h1-2,5-8,11,13,18H,3-4,9-10H2,(H,26,29).
What are the key properties of N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide?
N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 172566310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).