8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one

C20H14ClN5O — CID 170683426

IUPAC8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one
SMILESO=c1[nH]ccc2c1[nH]c1c3ccncc3c(NCc3cccc(Cl)c3)nc21
InChIInChI=1S/C20H14ClN5O/c21-12-3-1-2-11(8-12)9-24-19-15-10-22-6-4-13(15)16-17(26-19)14-5-7-23-20(27)18(14)25-16/h1-8,10,25H,9H2,(H,23,27)(H,24,26)
InChIKeyFRSFMEXGOCCENJ-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.22
Rot. Bonds3

About 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one

8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one (PubChem CID 170683426) has the molecular formula C20H14ClN5O and a molecular weight of 375.82 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one
PubChem CID170683426
Molecular FormulaC20H14ClN5O
Molecular Weight375.82 g/mol
Exact Mass375.09
IUPAC Name8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one
SMILESO=c1[nH]ccc2c1[nH]c1c3ccncc3c(NCc3cccc(Cl)c3)nc21
InChIInChI=1S/C20H14ClN5O/c21-12-3-1-2-11(8-12)9-24-19-15-10-22-6-4-13(15)16-17(26-19)14-5-7-23-20(27)18(14)25-16/h1-8,10,25H,9H2,(H,23,27)(H,24,26)
InChIKeyFRSFMEXGOCCENJ-UHFFFAOYSA-N
XLogP4.22
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one?
The IUPAC name of 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one (CID 170683426) is 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one.
What is the SMILES notation for 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one?
The canonical SMILES for 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one is O=c1[nH]ccc2c1[nH]c1c3ccncc3c(NCc3cccc(Cl)c3)nc21.
What is the InChIKey of 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one?
The InChIKey is FRSFMEXGOCCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O/c21-12-3-1-2-11(8-12)9-24-19-15-10-22-6-4-13(15)16-17(26-19)14-5-7-23-20(27)18(14)25-16/h1-8,10,25H,9H2,(H,23,27)(H,24,26).
What are the key properties of 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one?
8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one has a molecular weight of 375.82 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methylamino]-5,9,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12-heptaen-15-one is sourced from PubChem (CID 170683426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).