[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone

C52H53N3O3S — CID 67670120

IUPAC[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1cccc2ccccc12.O=C(c1ccncc1)c1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C28H27NO2.C24H26N2OS/c30-28(24-10-5-7-19-6-1-2-9-23(19)24)21-11-12-27-25(17-21)26(18-31-27)20-13-15-29-14-4-3-8-22(29)16-20;27-24(18-8-11-25-12-9-18)19-5-7-23-21(15-19)22(16-28-23)17-4-6-20-3-1-2-13-26(20)14-10-17/h1-2,5-7,9-12,17-18,20,22H,3-4,8,13-16H2;5,7-9,11-12,15-17,20H,1-4,6,10,13-14H2
InChIKeyKHGBKHXQDSXPDY-UHFFFAOYSA-N
MW800.08 g/mol
LogP12.20
Rot. Bonds6

About [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone

[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone (PubChem CID 67670120) has the molecular formula C52H53N3O3S and a molecular weight of 800.08 g/mol. Its IUPAC name is [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone
PubChem CID67670120
Molecular FormulaC52H53N3O3S
Molecular Weight800.08 g/mol
Exact Mass799.38
IUPAC Name[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1cccc2ccccc12.O=C(c1ccncc1)c1ccc2scc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C28H27NO2.C24H26N2OS/c30-28(24-10-5-7-19-6-1-2-9-23(19)24)21-11-12-27-25(17-21)26(18-31-27)20-13-15-29-14-4-3-8-22(29)16-20;27-24(18-8-11-25-12-9-18)19-5-7-23-21(15-19)22(16-28-23)17-4-6-20-3-1-2-13-26(20)14-10-17/h1-2,5-7,9-12,17-18,20,22H,3-4,8,13-16H2;5,7-9,11-12,15-17,20H,1-4,6,10,13-14H2
InChIKeyKHGBKHXQDSXPDY-UHFFFAOYSA-N
XLogP12.20
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.08
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone (CID 67670120) is [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone is O=C(c1ccc2occ(C3CCN4CCCCC4C3)c2c1)c1cccc2ccccc12.O=C(c1ccncc1)c1ccc2scc(C3CCC4CCCCN4CC3)c2c1.
What is the InChIKey of [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is KHGBKHXQDSXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2.C24H26N2OS/c30-28(24-10-5-7-19-6-1-2-9-23(19)24)21-11-12-27-25(17-21)26(18-31-27)20-13-15-29-14-4-3-8-22(29)16-20;27-24(18-8-11-25-12-9-18)19-5-7-23-21(15-19)22(16-28-23)17-4-6-20-3-1-2-13-26(20)14-10-17/h1-2,5-7,9-12,17-18,20,22H,3-4,8,13-16H2;5,7-9,11-12,15-17,20H,1-4,6,10,13-14H2.
What are the key properties of [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone?
[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 800.08 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-pyridin-4-ylmethanone;[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-1-benzofuran-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 67670120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).