10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

C16H13ClN4O — CID 19974773

IUPAC10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCNCCn1nc2c3c(c(Cl)ccc31)C(=O)c1cnccc1-2
InChIInChI=1S/C16H13ClN4O/c1-18-6-7-21-12-3-2-11(17)13-14(12)15(20-21)9-4-5-19-8-10(9)16(13)22/h2-5,8,18H,6-7H2,1H3
InChIKeyXQHQNQCGVXIHRY-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.52
Rot. Bonds3

About 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (PubChem CID 19974773) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
PubChem CID19974773
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCNCCn1nc2c3c(c(Cl)ccc31)C(=O)c1cnccc1-2
InChIInChI=1S/C16H13ClN4O/c1-18-6-7-21-12-3-2-11(17)13-14(12)15(20-21)9-4-5-19-8-10(9)16(13)22/h2-5,8,18H,6-7H2,1H3
InChIKeyXQHQNQCGVXIHRY-UHFFFAOYSA-N
XLogP2.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one with MolForge

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Related Compounds

14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800179
14-[2-(methylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
CID 21220783
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10641601
14-(2-aminoethyl)-10-(3-aminopropylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 19974730
N'-[14-[2-(methylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine
CID 21220772
tert-butyl N-[2-[10-[2-(diethylamino)ethylamino]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl]carbamate
CID 10528662
[14-[2-(dimethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl] 4-methylbenzenesulfonate
CID 10983433
2-[2-[10-[2-(methylamino)ethylamino]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethylamino]ethanol
CID 21220693
6-chloro-14-(2-chloroethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 139178652
6-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]hex-3-ynyl methanesulfonate
CID 71569367
14-(2-aminoethyl)-6-chloro-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 46907249
6-chloro-14-[2-[2-hydroxyethyl(methyl)amino]ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
CID 44567396

Frequently Asked Questions

What is the IUPAC name of 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The IUPAC name of 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (CID 19974773) is 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is CNCCn1nc2c3c(c(Cl)ccc31)C(=O)c1cnccc1-2.
What is the InChIKey of 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The InChIKey is XQHQNQCGVXIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-18-6-7-21-12-3-2-11(17)13-14(12)15(20-21)9-4-5-19-8-10(9)16(13)22/h2-5,8,18H,6-7H2,1H3.
What are the key properties of 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one has a molecular weight of 312.76 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-14-[2-(methylamino)ethyl]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 19974773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).