[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C18H24N6O — CID 166314413

IUPAC[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C18H24N6O/c1-13-11-16(13)18(25)24-8-2-7-23(9-10-24)12-14-3-5-15(6-4-14)17-19-21-22-20-17/h3-6,13,16H,2,7-12H2,1H3,(H,19,20,21,22)/t13-,16-/m0/s1
InChIKeyMRFRQURYWPDUDU-BBRMVZONSA-N
MW340.43 g/mol
LogP1.56
Rot. Bonds4

About [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 166314413) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID166314413
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@H]1C[C@@H]1C(=O)N1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C18H24N6O/c1-13-11-16(13)18(25)24-8-2-7-23(9-10-24)12-14-3-5-15(6-4-14)17-19-21-22-20-17/h3-6,13,16H,2,7-12H2,1H3,(H,19,20,21,22)/t13-,16-/m0/s1
InChIKeyMRFRQURYWPDUDU-BBRMVZONSA-N
XLogP1.56
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
CID 63394830
[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 95774661
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
CID 174281602
1-morpholin-4-yl-3-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-3-yl]propan-1-one
CID 72868778
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154819030
4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
pyridin-2-yl-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]methanol
CID 77082634
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
(2-hydroxycyclopentyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 110013764
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 166314413) is [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is C[C@H]1C[C@@H]1C(=O)N1CCCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is MRFRQURYWPDUDU-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24N6O/c1-13-11-16(13)18(25)24-8-2-7-23(9-10-24)12-14-3-5-15(6-4-14)17-19-21-22-20-17/h3-6,13,16H,2,7-12H2,1H3,(H,19,20,21,22)/t13-,16-/m0/s1.
What are the key properties of [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
[(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-methylcyclopropyl]-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 166314413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).