6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one

C25H23ClN2O — CID 134220692

IUPAC6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one
SMILESO=C1c2cccc3cccc(c23)C2(C3CCCCCC3)Nc3cc(Cl)ccc3N12
InChIInChI=1S/C25H23ClN2O/c26-18-13-14-22-21(15-18)27-25(17-9-3-1-2-4-10-17)20-12-6-8-16-7-5-11-19(23(16)20)24(29)28(22)25/h5-8,11-15,17,27H,1-4,9-10H2
InChIKeyIOBAGOHTECBJRK-UHFFFAOYSA-N
MW402.93 g/mol
LogP6.70
Rot. Bonds1

About 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one

6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one (PubChem CID 134220692) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one.

Molecular Properties

Compound Name6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one
PubChem CID134220692
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one
SMILESO=C1c2cccc3cccc(c23)C2(C3CCCCCC3)Nc3cc(Cl)ccc3N12
InChIInChI=1S/C25H23ClN2O/c26-18-13-14-22-21(15-18)27-25(17-9-3-1-2-4-10-17)20-12-6-8-16-7-5-11-19(23(16)20)24(29)28(22)25/h5-8,11-15,17,27H,1-4,9-10H2
InChIKeyIOBAGOHTECBJRK-UHFFFAOYSA-N
XLogP6.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one?
The IUPAC name of 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one (CID 134220692) is 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one.
What is the SMILES notation for 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one?
The canonical SMILES for 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one is O=C1c2cccc3cccc(c23)C2(C3CCCCCC3)Nc3cc(Cl)ccc3N12.
What is the InChIKey of 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one?
The InChIKey is IOBAGOHTECBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c26-18-13-14-22-21(15-18)27-25(17-9-3-1-2-4-10-17)20-12-6-8-16-7-5-11-19(23(16)20)24(29)28(22)25/h5-8,11-15,17,27H,1-4,9-10H2.
What are the key properties of 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one?
6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one has a molecular weight of 402.93 g/mol, XLogP of 6.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cycloheptyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,12,14,16(20),17-octaen-11-one is sourced from PubChem (CID 134220692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).