1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

C25H21ClFN5O2 — CID 138678793

IUPAC1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C25H21ClFN5O2/c1-3-19(33)31-6-7-32-14(10-31)11-34-18-9-28-23-15(25(18)32)8-16(26)21(22(23)27)20-13(2)4-5-17-24(20)30-12-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,29,30)/t14-/m1/s1
InChIKeyBWRUYHZHMJJMNK-CQSZACIVSA-N
MW477.93 g/mol
LogP4.47
Rot. Bonds2

About 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one

1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (PubChem CID 138678793) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
PubChem CID138678793
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C25H21ClFN5O2/c1-3-19(33)31-6-7-32-14(10-31)11-34-18-9-28-23-15(25(18)32)8-16(26)21(22(23)27)20-13(2)4-5-17-24(20)30-12-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,29,30)/t14-/m1/s1
InChIKeyBWRUYHZHMJJMNK-CQSZACIVSA-N
XLogP4.47
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one (CID 138678793) is 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is BWRUYHZHMJJMNK-CQSZACIVSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-3-19(33)31-6-7-32-14(10-31)11-34-18-9-28-23-15(25(18)32)8-16(26)21(22(23)27)20-13(2)4-5-17-24(20)30-12-29-17/h3-5,8-9,12,14H,1,6-7,10-11H2,2H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one?
1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 477.93 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-16-chloro-14-fluoro-15-(5-methyl-1H-benzimidazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 138678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).