1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea

C19H19ClN4O3 — CID 71899891

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)NCc1cn2ccccc2n1
InChIInChI=1S/C19H19ClN4O3/c20-15-8-13(9-16-18(15)27-7-3-6-26-16)10-21-19(25)22-11-14-12-24-5-2-1-4-17(24)23-14/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H2,21,22,25)
InChIKeySCVPPYWWUQRLII-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.15
Rot. Bonds4

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea (PubChem CID 71899891) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
PubChem CID71899891
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)NCc1cn2ccccc2n1
InChIInChI=1S/C19H19ClN4O3/c20-15-8-13(9-16-18(15)27-7-3-6-26-16)10-21-19(25)22-11-14-12-24-5-2-1-4-17(24)23-14/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H2,21,22,25)
InChIKeySCVPPYWWUQRLII-UHFFFAOYSA-N
XLogP3.15
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 134011300
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
CID 17476609
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 25345422
3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
CID 17484178
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea (CID 71899891) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)NCc1cn2ccccc2n1.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea?
The InChIKey is SCVPPYWWUQRLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c20-15-8-13(9-16-18(15)27-7-3-6-26-16)10-21-19(25)22-11-14-12-24-5-2-1-4-17(24)23-14/h1-2,4-5,8-9,12H,3,6-7,10-11H2,(H2,21,22,25).
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea has a molecular weight of 386.84 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea is sourced from PubChem (CID 71899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).