3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate

C30H36FN3O6 — CID 68991878

IUPAC3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(-n2ccc3cc(OCC4CCCO4)ccc3c2=O)ccc1N1CCCN(C(=O)OCCCF)CC1
InChIInChI=1S/C30H36FN3O6/c1-37-28-20-23(6-9-27(28)32-12-4-13-33(16-15-32)30(36)39-18-3-11-31)34-14-10-22-19-24(7-8-26(22)29(34)35)40-21-25-5-2-17-38-25/h6-10,14,19-20,25H,2-5,11-13,15-18,21H2,1H3
InChIKeyXAWQMMOZECCPHX-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.57
Rot. Bonds9

About 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate

3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 68991878) has the molecular formula C30H36FN3O6 and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID68991878
Molecular FormulaC30H36FN3O6
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(-n2ccc3cc(OCC4CCCO4)ccc3c2=O)ccc1N1CCCN(C(=O)OCCCF)CC1
InChIInChI=1S/C30H36FN3O6/c1-37-28-20-23(6-9-27(28)32-12-4-13-33(16-15-32)30(36)39-18-3-11-31)34-14-10-22-19-24(7-8-26(22)29(34)35)40-21-25-5-2-17-38-25/h6-10,14,19-20,25H,2-5,11-13,15-18,21H2,1H3
InChIKeyXAWQMMOZECCPHX-UHFFFAOYSA-N
XLogP4.57
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68992024
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 163668892
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
2-[3-methoxy-4-[4-(1-methoxypropan-2-yl)-1,4-diazepan-1-yl]phenyl]-6-(oxolan-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one
CID 68988263
2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
CID 140534032
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 136526006
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
CID 129401856
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3280482
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate (CID 68991878) is 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate is COc1cc(-n2ccc3cc(OCC4CCCO4)ccc3c2=O)ccc1N1CCCN(C(=O)OCCCF)CC1.
What is the InChIKey of 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XAWQMMOZECCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6/c1-37-28-20-23(6-9-27(28)32-12-4-13-33(16-15-32)30(36)39-18-3-11-31)34-14-10-22-19-24(7-8-26(22)29(34)35)40-21-25-5-2-17-38-25/h6-10,14,19-20,25H,2-5,11-13,15-18,21H2,1H3.
What are the key properties of 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate?
3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 553.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 68991878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).