tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate

C19H25ClN4O2 — CID 178017026

IUPACtert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nccc2cnc(Cl)cc12
InChIInChI=1S/C19H25ClN4O2/c1-13-12-23(18(25)26-19(2,3)4)8-5-9-24(13)17-15-10-16(20)22-11-14(15)6-7-21-17/h6-7,10-11,13H,5,8-9,12H2,1-4H3/t13-/m1/s1
InChIKeyGKZMZGWRUQDJLY-CYBMUJFWSA-N
MW376.89 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate

tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate (PubChem CID 178017026) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
PubChem CID178017026
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Nametert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nccc2cnc(Cl)cc12
InChIInChI=1S/C19H25ClN4O2/c1-13-12-23(18(25)26-19(2,3)4)8-5-9-24(13)17-15-10-16(20)22-11-14(15)6-7-21-17/h6-7,10-11,13H,5,8-9,12H2,1-4H3/t13-/m1/s1
InChIKeyGKZMZGWRUQDJLY-CYBMUJFWSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate 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

tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfonylpiperidine-1-carboxylate
CID 97171838
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3S)-4-[7-(5-carbamoyl-4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580629

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate (CID 178017026) is tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1c1nccc2cnc(Cl)cc12.
What is the InChIKey of tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is GKZMZGWRUQDJLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c1-13-12-23(18(25)26-19(2,3)4)8-5-9-24(13)17-15-10-16(20)22-11-14(15)6-7-21-17/h6-7,10-11,13H,5,8-9,12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate?
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 376.89 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 178017026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).