N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C20H26N4O3 — CID 95125986

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC(C)N(C[C@@H]1COc2ccccc2O1)C(=O)c1cc2n(n1)CCCNC2
InChIInChI=1S/C20H26N4O3/c1-14(2)23(12-16-13-26-18-6-3-4-7-19(18)27-16)20(25)17-10-15-11-21-8-5-9-24(15)22-17/h3-4,6-7,10,14,16,21H,5,8-9,11-13H2,1-2H3/t16-/m1/s1
InChIKeyCCQOIELDTZACLX-MRXNPFEDSA-N
MW370.45 g/mol
LogP2.07
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 95125986) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID95125986
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC(C)N(C[C@@H]1COc2ccccc2O1)C(=O)c1cc2n(n1)CCCNC2
InChIInChI=1S/C20H26N4O3/c1-14(2)23(12-16-13-26-18-6-3-4-7-19(18)27-16)20(25)17-10-15-11-21-8-5-9-24(15)22-17/h3-4,6-7,10,14,16,21H,5,8-9,11-13H2,1-2H3/t16-/m1/s1
InChIKeyCCQOIELDTZACLX-MRXNPFEDSA-N
XLogP2.07
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine
CID 95724058
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
CID 50969745
N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 70704686
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40813142
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 95125986) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC(C)N(C[C@@H]1COc2ccccc2O1)C(=O)c1cc2n(n1)CCCNC2.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is CCQOIELDTZACLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14(2)23(12-16-13-26-18-6-3-4-7-19(18)27-16)20(25)17-10-15-11-21-8-5-9-24(15)22-17/h3-4,6-7,10,14,16,21H,5,8-9,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 95125986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).