(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine

C17H21N3O2 — CID 97321886

IUPAC(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine
SMILESc1cc(CN[C@H]2CCCc3cn[nH]c32)c2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O2/c1-4-12-11-19-20-16(12)14(6-1)18-10-13-5-2-7-15-17(13)22-9-3-8-21-15/h2,5,7,11,14,18H,1,3-4,6,8-10H2,(H,19,20)/t14-/m0/s1
InChIKeyRROSUNYLLMADCJ-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.74
Rot. Bonds3

About (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine

(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine (PubChem CID 97321886) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine.

Molecular Properties

Compound Name(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine
PubChem CID97321886
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine
SMILESc1cc(CN[C@H]2CCCc3cn[nH]c32)c2c(c1)OCCCO2
InChIInChI=1S/C17H21N3O2/c1-4-12-11-19-20-16(12)14(6-1)18-10-13-5-2-7-15-17(13)22-9-3-8-21-15/h2,5,7,11,14,18H,1,3-4,6,8-10H2,(H,19,20)/t14-/m0/s1
InChIKeyRROSUNYLLMADCJ-AWEZNQCLSA-N
XLogP2.74
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine with MolForge

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Related Compounds

8-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 136544060
N-[(2,3-dichloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-7-amine
CID 166229001
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43583773
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
4-[(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)methyl]benzoic acid
CID 122032052
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
CID 71848009
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazol-7-amine
CID 166245754
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine?
The IUPAC name of (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine (CID 97321886) is (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine.
What is the SMILES notation for (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine?
The canonical SMILES for (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine is c1cc(CN[C@H]2CCCc3cn[nH]c32)c2c(c1)OCCCO2.
What is the InChIKey of (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine?
The InChIKey is RROSUNYLLMADCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-12-11-19-20-16(12)14(6-1)18-10-13-5-2-7-15-17(13)22-9-3-8-21-15/h2,5,7,11,14,18H,1,3-4,6,8-10H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine?
(7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine has a molecular weight of 299.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-7-amine is sourced from PubChem (CID 97321886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).