6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide

C31H30FN3O4 — CID 77107271

IUPAC6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide
SMILESC=C1CNc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2-c2cccc(c2)C(=O)NC(C)(C)COC1
InChIInChI=1S/C31H30FN3O4/c1-18-15-34-25-14-26-24(27(30(37)33-4)28(39-26)19-8-10-22(32)11-9-19)13-23(25)20-6-5-7-21(12-20)29(36)35-31(2,3)17-38-16-18/h5-14,34H,1,15-17H2,2-4H3,(H,33,37)(H,35,36)
InChIKeyTUEKEGVAHAUIRN-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.77
Rot. Bonds2

About 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide

6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide (PubChem CID 77107271) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide
PubChem CID77107271
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide
SMILESC=C1CNc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2-c2cccc(c2)C(=O)NC(C)(C)COC1
InChIInChI=1S/C31H30FN3O4/c1-18-15-34-25-14-26-24(27(30(37)33-4)28(39-26)19-8-10-22(32)11-9-19)13-23(25)20-6-5-7-21(12-20)29(36)35-31(2,3)17-38-16-18/h5-14,34H,1,15-17H2,2-4H3,(H,33,37)(H,35,36)
InChIKeyTUEKEGVAHAUIRN-UHFFFAOYSA-N
XLogP5.77
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide with MolForge

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Related Compounds

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CID 121481081
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1-benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67393525
19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide
CID 118548871
[2-(4-fluorophenyl)-6-(methylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]boronic acid
CID 144679662
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide;methanol
CID 144727279
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide (CID 77107271) is 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide is C=C1CNc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2-c2cccc(c2)C(=O)NC(C)(C)COC1.
What is the InChIKey of 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide?
The InChIKey is TUEKEGVAHAUIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-18-15-34-25-14-26-24(27(30(37)33-4)28(39-26)19-8-10-22(32)11-9-19)13-23(25)20-6-5-7-21(12-20)29(36)35-31(2,3)17-38-16-18/h5-14,34H,1,15-17H2,2-4H3,(H,33,37)(H,35,36).
What are the key properties of 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide?
6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 5.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N,17,17-trimethyl-13-methylidene-19-oxo-7,15-dioxa-11,18-diazatetracyclo[18.3.1.02,10.04,8]tetracosa-1(24),2(10),3,5,8,20,22-heptaene-5-carboxamide is sourced from PubChem (CID 77107271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).