6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide

C27H31ClFN5O3 — CID 130240606

IUPAC6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2C=COCC2)c1F
InChIInChI=1S/C27H31ClFN5O3/c1-18-14-20(28)6-7-22(18)31-25-21(27(35)32-37-16-19-4-5-19)15-23-26(24(25)29)30-17-34(23)9-3-2-8-33-10-12-36-13-11-33/h6-7,10,12,14-15,17,19,31H,2-5,8-9,11,13,16H2,1H3,(H,32,35)
InChIKeyGTCYYJIHRDDJJK-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.54
Rot. Bonds11

About 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide

6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide (PubChem CID 130240606) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
PubChem CID130240606
Molecular FormulaC27H31ClFN5O3
Molecular Weight528.03 g/mol
Exact Mass527.21
IUPAC Name6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
SMILESCc1cc(Cl)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2C=COCC2)c1F
InChIInChI=1S/C27H31ClFN5O3/c1-18-14-20(28)6-7-22(18)31-25-21(27(35)32-37-16-19-4-5-19)15-23-26(24(25)29)30-17-34(23)9-3-2-8-33-10-12-36-13-11-33/h6-7,10,12,14-15,17,19,31H,2-5,8-9,11,13,16H2,1H3,(H,32,35)
InChIKeyGTCYYJIHRDDJJK-UHFFFAOYSA-N
XLogP5.54
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide (CID 130240606) is 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide is Cc1cc(Cl)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2C=COCC2)c1F.
What is the InChIKey of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide?
The InChIKey is GTCYYJIHRDDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-18-14-20(28)6-7-22(18)31-25-21(27(35)32-37-16-19-4-5-19)15-23-26(24(25)29)30-17-34(23)9-3-2-8-33-10-12-36-13-11-33/h6-7,10,12,14-15,17,19,31H,2-5,8-9,11,13,16H2,1H3,(H,32,35).
What are the key properties of 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide?
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide has a molecular weight of 528.03 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide is sourced from PubChem (CID 130240606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).