(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane

C21H32N2O3 — CID 95549429

IUPAC(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCOc1cc2c(cc1CN1CCCN(CC3CC3)[C@H](C(C)C)C1)OCO2
InChIInChI=1S/C21H32N2O3/c1-15(2)18-13-22(7-4-8-23(18)11-16-5-6-16)12-17-9-20-21(26-14-25-20)10-19(17)24-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/t18-/m0/s1
InChIKeyMVJMXBBIFSJZJM-SFHVURJKSA-N
MW360.50 g/mol
LogP3.37
Rot. Bonds6

About (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane

(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 95549429) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID95549429
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCOc1cc2c(cc1CN1CCCN(CC3CC3)[C@H](C(C)C)C1)OCO2
InChIInChI=1S/C21H32N2O3/c1-15(2)18-13-22(7-4-8-23(18)11-16-5-6-16)12-17-9-20-21(26-14-25-20)10-19(17)24-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/t18-/m0/s1
InChIKeyMVJMXBBIFSJZJM-SFHVURJKSA-N
XLogP3.37
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane with MolForge

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Related Compounds

2-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 95552651
4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
CID 95435667
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 131925191
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97115646
(2S)-1-(cyclopropylmethyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-2-propan-2-yl-1,4-diazepane
CID 98770542
1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646
(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72931699

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane (CID 95549429) is (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane is COc1cc2c(cc1CN1CCCN(CC3CC3)[C@H](C(C)C)C1)OCO2.
What is the InChIKey of (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is MVJMXBBIFSJZJM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)18-13-22(7-4-8-23(18)11-16-5-6-16)12-17-9-20-21(26-14-25-20)10-19(17)24-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 360.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 95549429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).