3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

C15H16F2N4O2 — CID 167815008

IUPAC3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2
InChIInChI=1S/C15H16F2N4O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22/h1-3,9,15,18H,4-8H2
InChIKeyFIEPZUXDGOVSOA-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.98
Rot. Bonds4

About 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 167815008) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID167815008
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2
InChIInChI=1S/C15H16F2N4O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22/h1-3,9,15,18H,4-8H2
InChIKeyFIEPZUXDGOVSOA-UHFFFAOYSA-N
XLogP0.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

(R)-1-(1-Cyclopropylethyl)-3-[6-methoxy-2-(trifluoromethyl)pyridin-3-ylamino]-5-methylpyrazin-2(1H)-one
CID 44190556
(R)-1-(1-Cyclopropylethyl)-5-ethyl-3-[6-methoxy-2-(trifluoromethyl)pyridin-3-ylamino]pyrazin-2(1H)-one
CID 44190560
(R)-5-Allyl-1-(1-cyclopropylethyl)-3-[6-methoxy-2-(trifluoromethyl)pyridin-3-ylamino]pyrazin-2(1H)-one
CID 45272175
3-[(6-Ethoxy-2-pyridinyl)methyl]-6-ethylpyrimidin-4-one
CID 91660393
(3S)-N-[(6-methoxy-2-pyridinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97329040
(1R)-2,2-difluoro-N-[1-[(6-methoxy-2-pyridinyl)methyl]-2-oxo-3-pyridinyl]-1-methylcyclopropane-1-carboxamide
CID 164640401
ethyl 2-[3-[[2,2-difluoro-2-(6-methoxy-2-pyridinyl)ethyl]amino]-4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl]acetate
CID 69116797
(E)-4,4,4-Trifluoro-N-[2-[(6-methoxy-2-methyl-3-pyridyl)amino]ethyl]but-2-enamide
CID 71811866
(E)-4,4-difluoro-N-[2-[(2-methoxy-6-methylpyridin-4-yl)amino]ethyl]pent-2-enamide
CID 117680401
(E)-4,4,4-trifluoro-N-[2-[(2-methoxy-6-methylpyridin-4-yl)amino]ethyl]but-2-enamide
CID 117680402
(E)-4,4,5,5-tetrafluoro-N-[2-[(2-methoxy-6-methylpyridin-4-yl)amino]ethyl]pent-2-enamide
CID 117680403
N-(2-fluoroethyl)-1-[(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)methyl]-5,6-dihydropyrrolo[3,2-b]pyridine-3-carboxamide
CID 117829784

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 167815008) is 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is O=c1c2c(ncn1Cc1cccc(OC(F)F)n1)CCNCC2.
What is the InChIKey of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is FIEPZUXDGOVSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c16-15(17)23-13-3-1-2-10(20-13)8-21-9-19-12-5-7-18-6-4-11(12)14(21)22/h1-3,9,15,18H,4-8H2.
What are the key properties of 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 322.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 167815008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).