8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C21H22ClN5O2 — CID 15107469

IUPAC8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCC2(CCN(C(=O)N3c4ccc(Cl)cc4C(=O)Nc4cccnc43)C2)C1
InChIInChI=1S/C21H22ClN5O2/c1-25-9-6-21(12-25)7-10-26(13-21)20(29)27-17-5-4-14(22)11-15(17)19(28)24-16-3-2-8-23-18(16)27/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,24,28)
InChIKeyJTNYVESMQOXGEL-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.59
Rot. Bonds

About 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15107469) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15107469
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCC2(CCN(C(=O)N3c4ccc(Cl)cc4C(=O)Nc4cccnc43)C2)C1
InChIInChI=1S/C21H22ClN5O2/c1-25-9-6-21(12-25)7-10-26(13-21)20(29)27-17-5-4-14(22)11-15(17)19(28)24-16-3-2-8-23-18(16)27/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,24,28)
InChIKeyJTNYVESMQOXGEL-UHFFFAOYSA-N
XLogP3.59
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-11-(2-methyl-2,6-diazaspiro[3.4]octane-6-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15107501
11-(7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15107509
11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15106905
11-(6-methyl-3,6-diazabicyclo[3.2.0]heptane-3-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 67888237
11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 19801656
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
11-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 19801682
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15107469) is 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN1CCC2(CCN(C(=O)N3c4ccc(Cl)cc4C(=O)Nc4cccnc43)C2)C1.
What is the InChIKey of 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is JTNYVESMQOXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-25-9-6-21(12-25)7-10-26(13-21)20(29)27-17-5-4-14(22)11-15(17)19(28)24-16-3-2-8-23-18(16)27/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,24,28).
What are the key properties of 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 411.89 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15107469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).