4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide

C29H25Cl2FN4O2 — CID 145218923

IUPAC4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)n1c2c(c3cc4c(cc31)COC4)CN(C/C=C/c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C29H25Cl2FN4O2/c30-24-10-18(3-4-25(24)32)2-1-8-35-9-6-26-23(15-35)22-12-20-16-38-17-21(20)13-27(22)36(26)29(37)34-14-19-5-7-33-28(31)11-19/h1-5,7,10-13H,6,8-9,14-17H2,(H,34,37)/b2-1+
InChIKeyIAAHAQALXAKBOO-OWOJBTEDSA-N
MW551.45 g/mol
LogP6.34
Rot. Bonds5

About 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide

4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide (PubChem CID 145218923) has the molecular formula C29H25Cl2FN4O2 and a molecular weight of 551.45 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide
PubChem CID145218923
Molecular FormulaC29H25Cl2FN4O2
Molecular Weight551.45 g/mol
Exact Mass550.13
IUPAC Name4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)n1c2c(c3cc4c(cc31)COC4)CN(C/C=C/c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C29H25Cl2FN4O2/c30-24-10-18(3-4-25(24)32)2-1-8-35-9-6-26-23(15-35)22-12-20-16-38-17-21(20)13-27(22)36(26)29(37)34-14-19-5-7-33-28(31)11-19/h1-5,7,10-13H,6,8-9,14-17H2,(H,34,37)/b2-1+
InChIKeyIAAHAQALXAKBOO-OWOJBTEDSA-N
XLogP6.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide?
The IUPAC name of 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide (CID 145218923) is 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide?
The canonical SMILES for 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide is O=C(NCc1ccnc(Cl)c1)n1c2c(c3cc4c(cc31)COC4)CN(C/C=C/c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide?
The InChIKey is IAAHAQALXAKBOO-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O2/c30-24-10-18(3-4-25(24)32)2-1-8-35-9-6-26-23(15-35)22-12-20-16-38-17-21(20)13-27(22)36(26)29(37)34-14-19-5-7-33-28(31)11-19/h1-5,7,10-13H,6,8-9,14-17H2,(H,34,37)/b2-1+.
What are the key properties of 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide?
4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide has a molecular weight of 551.45 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-13-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,15-tetraene-8-carboxamide is sourced from PubChem (CID 145218923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).