1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one

C16H14ClN3O3 — CID 138056608

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
SMILESO=c1nccc2n(Cc3cc(Cl)c4c(c3)OCCCO4)ccn12
InChIInChI=1S/C16H14ClN3O3/c17-12-8-11(9-13-15(12)23-7-1-6-22-13)10-19-4-5-20-14(19)2-3-18-16(20)21/h2-5,8-9H,1,6-7,10H2
InChIKeyZKCIQXIYEVUJDC-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.36
Rot. Bonds2

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one (PubChem CID 138056608) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
PubChem CID138056608
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
SMILESO=c1nccc2n(Cc3cc(Cl)c4c(c3)OCCCO4)ccn12
InChIInChI=1S/C16H14ClN3O3/c17-12-8-11(9-13-15(12)23-7-1-6-22-13)10-19-4-5-20-14(19)2-3-18-16(20)21/h2-5,8-9H,1,6-7,10H2
InChIKeyZKCIQXIYEVUJDC-UHFFFAOYSA-N
XLogP2.36
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
(3aR,7aS)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 30000940
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
(4R)-3'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 41096525
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
CID 31807787
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)pyridin-2-one
CID 53498269
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one (CID 138056608) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one is O=c1nccc2n(Cc3cc(Cl)c4c(c3)OCCCO4)ccn12.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one?
The InChIKey is ZKCIQXIYEVUJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-12-8-11(9-13-15(12)23-7-1-6-22-13)10-19-4-5-20-14(19)2-3-18-16(20)21/h2-5,8-9H,1,6-7,10H2.
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 331.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 138056608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).