(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate

C25H27ClN2O2S — CID 57092777

IUPAC(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESO=C(Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1)Oc1cccc(Cl)c1
InChIInChI=1S/C25H27ClN2O2S/c26-18-4-3-6-21(14-18)30-25(29)27-19-8-10-24-22(15-19)23(16-31-24)17-7-9-20-5-1-2-12-28(20)13-11-17/h3-4,6,8,10,14-17,20H,1-2,5,7,9,11-13H2,(H,27,29)
InChIKeyRVBGMIRGMAJTRA-UHFFFAOYSA-N
MW455.02 g/mol
LogP7.29
Rot. Bonds3

About (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate

(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate (PubChem CID 57092777) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
PubChem CID57092777
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC Name(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
SMILESO=C(Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1)Oc1cccc(Cl)c1
InChIInChI=1S/C25H27ClN2O2S/c26-18-4-3-6-21(14-18)30-25(29)27-19-8-10-24-22(15-19)23(16-31-24)17-7-9-20-5-1-2-12-28(20)13-11-17/h3-4,6,8,10,14-17,20H,1-2,5,7,9,11-13H2,(H,27,29)
InChIKeyRVBGMIRGMAJTRA-UHFFFAOYSA-N
XLogP7.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate (CID 57092777) is (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate is O=C(Nc1ccc2scc(C3CCC4CCCCN4CC3)c2c1)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
The InChIKey is RVBGMIRGMAJTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c26-18-4-3-6-21(14-18)30-25(29)27-19-8-10-24-22(15-19)23(16-31-24)17-7-9-20-5-1-2-12-28(20)13-11-17/h3-4,6,8,10,14-17,20H,1-2,5,7,9,11-13H2,(H,27,29).
What are the key properties of (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate?
(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate has a molecular weight of 455.02 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 57092777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).