(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

C18H25ClN4O — CID 97334066

IUPAC(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(C)[C@H](CN[C@@H]1CCCOc2cc(Cl)ccc21)c1cnn(C)c1
InChIInChI=1S/C18H25ClN4O/c1-22(2)17(13-10-21-23(3)12-13)11-20-16-5-4-8-24-18-9-14(19)6-7-15(16)18/h6-7,9-10,12,16-17,20H,4-5,8,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyFNNSIGGUZXEHHR-IAGOWNOFSA-N
MW348.88 g/mol
LogP3.18
Rot. Bonds5

About (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 97334066) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID97334066
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(C)[C@H](CN[C@@H]1CCCOc2cc(Cl)ccc21)c1cnn(C)c1
InChIInChI=1S/C18H25ClN4O/c1-22(2)17(13-10-21-23(3)12-13)11-20-16-5-4-8-24-18-9-14(19)6-7-15(16)18/h6-7,9-10,12,16-17,20H,4-5,8,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyFNNSIGGUZXEHHR-IAGOWNOFSA-N
XLogP3.18
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 102553146
8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 126774805
(1R)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-[(4R)-8-oxaspiro[4.5]decan-4-yl]ethane-1,2-diamine
CID 100738226
(1R)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]ethane-1,2-diamine
CID 97326462
N,N-dimethyl-1-(1-methylpyrazol-4-yl)-N'-(1,2,4,5-tetrahydro-3-benzothiepin-5-yl)ethane-1,2-diamine
CID 75383247
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103871899
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 109463086
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 97334066) is (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is CN(C)[C@H](CN[C@@H]1CCCOc2cc(Cl)ccc21)c1cnn(C)c1.
What is the InChIKey of (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is FNNSIGGUZXEHHR-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-22(2)17(13-10-21-23(3)12-13)11-20-16-5-4-8-24-18-9-14(19)6-7-15(16)18/h6-7,9-10,12,16-17,20H,4-5,8,11H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
(1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 348.88 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 97334066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).