7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

C23H22ClN7O3 — CID 11784902

IUPAC7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(NCc3cccnc3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H22ClN7O3/c24-16-9-18-20(10-17(16)27-13-15-5-4-6-26-12-15)33-7-2-1-3-8-34-22-19(11-25)28-14-21(30-22)31-23(32)29-18/h4-6,9-10,12,14,27H,1-3,7-8,13H2,(H2,29,30,31,32)
InChIKeyKBIZEWFFKYHOLK-UHFFFAOYSA-N
MW479.93 g/mol
LogP4.59
Rot. Bonds3

About 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (PubChem CID 11784902) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
PubChem CID11784902
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESN#Cc1ncc2nc1OCCCCCOc1cc(NCc3cccnc3)c(Cl)cc1NC(=O)N2
InChIInChI=1S/C23H22ClN7O3/c24-16-9-18-20(10-17(16)27-13-15-5-4-6-26-12-15)33-7-2-1-3-8-34-22-19(11-25)28-14-21(30-22)31-23(32)29-18/h4-6,9-10,12,14,27H,1-3,7-8,13H2,(H2,29,30,31,32)
InChIKeyKBIZEWFFKYHOLK-UHFFFAOYSA-N
XLogP4.59
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-6-morpholin-4-ylpyridine-3-sulfonamide
CID 11215676
(13Z)-7-chloro-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,13,18(22),19-heptaene-19-carbonitrile
CID 11337725
8-chloro-11,16-dioxa-2,4,19,21-tetrazatricyclo[15.3.1.05,10]henicosa-1(20),5(10),6,8,17(21),18-hexaen-3-one
CID 11163456
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-(pyridin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 28651604
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075745
5-chloro-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136973831
N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067303
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 3916194
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(pyridin-3-ylmethylamino)-1H-pyrazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 5147146

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (CID 11784902) is 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cccnc3)c(Cl)cc1NC(=O)N2.
What is the InChIKey of 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The InChIKey is KBIZEWFFKYHOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c24-16-9-18-20(10-17(16)27-13-15-5-4-6-26-12-15)33-7-2-1-3-8-34-22-19(11-25)28-14-21(30-22)31-23(32)29-18/h4-6,9-10,12,14,27H,1-3,7-8,13H2,(H2,29,30,31,32).
What are the key properties of 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile has a molecular weight of 479.93 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-oxo-8-(pyridin-3-ylmethylamino)-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11784902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).