3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one

C18H18ClNO3 — CID 13045532

IUPAC3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one
SMILESO=c1oc2c(c(N3CCCCC3)c1Cl)CCOc1ccccc1-2
InChIInChI=1S/C18H18ClNO3/c19-15-16(20-9-4-1-5-10-20)13-8-11-22-14-7-3-2-6-12(14)17(13)23-18(15)21/h2-3,6-7H,1,4-5,8-11H2
InChIKeyKQQNBDSPACNKML-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.89
Rot. Bonds1

About 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one

3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one (PubChem CID 13045532) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one.

Molecular Properties

Compound Name3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one
PubChem CID13045532
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one
SMILESO=c1oc2c(c(N3CCCCC3)c1Cl)CCOc1ccccc1-2
InChIInChI=1S/C18H18ClNO3/c19-15-16(20-9-4-1-5-10-20)13-8-11-22-14-7-3-2-6-12(14)17(13)23-18(15)21/h2-3,6-7H,1,4-5,8-11H2
InChIKeyKQQNBDSPACNKML-UHFFFAOYSA-N
XLogP3.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one with MolForge

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Related Compounds

5-phenyl-6-pyrrolidin-1-yl-3-oxatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaen-4-one
CID 14873219
2-oxo-5,6-dihydropyrano[3,2-d][1]benzoxepine-3-carboxamide
CID 13466144
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
CID 3754731
1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 10994138
8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17,19,21-heptaen-16-one
CID 118725391
4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
CID 15128792
5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
CID 10548727
2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
CID 168514644
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
CID 840067

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one?
The IUPAC name of 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one (CID 13045532) is 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one.
What is the SMILES notation for 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one?
The canonical SMILES for 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one is O=c1oc2c(c(N3CCCCC3)c1Cl)CCOc1ccccc1-2.
What is the InChIKey of 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one?
The InChIKey is KQQNBDSPACNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-16(20-9-4-1-5-10-20)13-8-11-22-14-7-3-2-6-12(14)17(13)23-18(15)21/h2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one?
3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one has a molecular weight of 331.80 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-piperidin-1-yl-5,6-dihydropyrano[3,2-d][1]benzoxepin-2-one is sourced from PubChem (CID 13045532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).