N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide

C15H19N5O2 — CID 97190743

IUPACN-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
SMILESO=C(CCn1cnnn1)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C15H19N5O2/c21-15(5-7-20-11-17-18-19-20)16-10-12-6-8-22-14-4-2-1-3-13(14)9-12/h1-4,11-12H,5-10H2,(H,16,21)/t12-/m1/s1
InChIKeyXCTMFODUJMDTAO-GFCCVEGCSA-N
MW301.35 g/mol
LogP0.82
Rot. Bonds5

About N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide

N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide (PubChem CID 97190743) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
PubChem CID97190743
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
SMILESO=C(CCn1cnnn1)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C15H19N5O2/c21-15(5-7-20-11-17-18-19-20)16-10-12-6-8-22-14-4-2-1-3-13(14)9-12/h1-4,11-12H,5-10H2,(H,16,21)/t12-/m1/s1
InChIKeyXCTMFODUJMDTAO-GFCCVEGCSA-N
XLogP0.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide with MolForge

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Related Compounds

3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97205261
3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
CID 72891820
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97206326
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 72875290
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(tetrazol-1-ylmethyl)benzamide
CID 72933785
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 125165762
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(tetrazol-1-yl)butanamide
CID 118785590
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 94142976
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide (CID 97190743) is N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide is O=C(CCn1cnnn1)NC[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide?
The InChIKey is XCTMFODUJMDTAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N5O2/c21-15(5-7-20-11-17-18-19-20)16-10-12-6-8-22-14-4-2-1-3-13(14)9-12/h1-4,11-12H,5-10H2,(H,16,21)/t12-/m1/s1.
What are the key properties of N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide?
N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide has a molecular weight of 301.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 97190743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).