7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

C22H18ClN3O — CID 67846168

IUPAC7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESCC(C)CNc1cc2cccc3c(=O)n4c5cc(Cl)ccc5nc4c(c1)c23
InChIInChI=1S/C22H18ClN3O/c1-12(2)11-24-15-8-13-4-3-5-16-20(13)17(10-15)21-25-18-7-6-14(23)9-19(18)26(21)22(16)27/h3-10,12,24H,11H2,1-2H3
InChIKeyIUDWQYSNCSXQDZ-UHFFFAOYSA-N
MW375.86 g/mol
LogP5.31
Rot. Bonds3

About 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (PubChem CID 67846168) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
PubChem CID67846168
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESCC(C)CNc1cc2cccc3c(=O)n4c5cc(Cl)ccc5nc4c(c1)c23
InChIInChI=1S/C22H18ClN3O/c1-12(2)11-24-15-8-13-4-3-5-16-20(13)17(10-15)21-25-18-7-6-14(23)9-19(18)26(21)22(16)27/h3-10,12,24H,11H2,1-2H3
InChIKeyIUDWQYSNCSXQDZ-UHFFFAOYSA-N
XLogP5.31
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The IUPAC name of 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (CID 67846168) is 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The canonical SMILES for 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is CC(C)CNc1cc2cccc3c(=O)n4c5cc(Cl)ccc5nc4c(c1)c23.
What is the InChIKey of 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The InChIKey is IUDWQYSNCSXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O/c1-12(2)11-24-15-8-13-4-3-5-16-20(13)17(10-15)21-25-18-7-6-14(23)9-19(18)26(21)22(16)27/h3-10,12,24H,11H2,1-2H3.
What are the key properties of 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one has a molecular weight of 375.86 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-18-(2-methylpropylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 67846168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).