9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine

C12H10ClN3 — CID 121001280

IUPAC9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine
SMILESClc1ccc2c(c1)Nc1ncncc1CC2
InChIInChI=1S/C12H10ClN3/c13-10-4-3-8-1-2-9-6-14-7-15-12(9)16-11(8)5-10/h3-7H,1-2H2,(H,14,15,16)
InChIKeyNSESHEFSWQVPOS-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.97
Rot. Bonds

About 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine

9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine (PubChem CID 121001280) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine.

Molecular Properties

Compound Name9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine
PubChem CID121001280
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine
SMILESClc1ccc2c(c1)Nc1ncncc1CC2
InChIInChI=1S/C12H10ClN3/c13-10-4-3-8-1-2-9-6-14-7-15-12(9)16-11(8)5-10/h3-7H,1-2H2,(H,14,15,16)
InChIKeyNSESHEFSWQVPOS-UHFFFAOYSA-N
XLogP2.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-6,11-dihydropyrido[2,3-b][4,1]benzoxazepine
CID 59643997
3,4-dihydro-1H-pyrimido[4,5-c]oxazine
CID 45080114
6-chloro-1,3-dihydroindol-2-one;hydrate;hydrochloride
CID 86611692
3,4-dihydro-1H-pyrimido[4,5-d]pyrimidine-2-thione
CID 4311777
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
6-chloro-1,2,3,4-tetrahydrocinnoline
CID 117275331
8-chloro-6,11-dihydroimidazo[1,2-c][1,3]benzodiazepine-5-thione
CID 13344906
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-chloro-2,2-dimethyl-1,3-dihydroindole
CID 84718600
7-chloro-1,3-dihydropyrrolo[2,3-c]isoquinolin-2-one
CID 167511589
6,11-dihydropyrimido[4,5-b][1]benzazepin-5-one
CID 70562575
7-chloro-5,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-4-one;hydrochloride
CID 70352567

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine?
The IUPAC name of 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine (CID 121001280) is 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine.
What is the SMILES notation for 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine?
The canonical SMILES for 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine is Clc1ccc2c(c1)Nc1ncncc1CC2.
What is the InChIKey of 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine?
The InChIKey is NSESHEFSWQVPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c13-10-4-3-8-1-2-9-6-14-7-15-12(9)16-11(8)5-10/h3-7H,1-2H2,(H,14,15,16).
What are the key properties of 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine?
9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine has a molecular weight of 231.69 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6,11-dihydro-5H-pyrimido[4,5-b][1]benzazepine is sourced from PubChem (CID 121001280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).