(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C17H20N4O2 — CID 97277177

IUPAC(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c22-17(18-11-16-20-19-15-6-3-8-21(15)16)13-7-9-23-14-5-2-1-4-12(14)10-13/h1-2,4-5,13H,3,6-11H2,(H,18,22)/t13-/m1/s1
InChIKeyFSTPTQDXPZSVBZ-CYBMUJFWSA-N
MW312.37 g/mol
LogP1.48
Rot. Bonds3

About (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97277177) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97277177
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c22-17(18-11-16-20-19-15-6-3-8-21(15)16)13-7-9-23-14-5-2-1-4-12(14)10-13/h1-2,4-5,13H,3,6-11H2,(H,18,22)/t13-/m1/s1
InChIKeyFSTPTQDXPZSVBZ-CYBMUJFWSA-N
XLogP1.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide with MolForge

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Related Compounds

N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182255
7-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 49195308
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72877231
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72872678
1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 131898863
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72865183
(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97155470
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97284500

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97277177) is (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is O=C(NCc1nnc2n1CCC2)[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is FSTPTQDXPZSVBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(18-11-16-20-19-15-6-3-8-21(15)16)13-7-9-23-14-5-2-1-4-12(14)10-13/h1-2,4-5,13H,3,6-11H2,(H,18,22)/t13-/m1/s1.
What are the key properties of (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97277177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).