N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide

C27H26FN3O3S — CID 50794337

IUPACN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide
SMILESCOc1ccc(C2=NCC(=O)N(C(C)C(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C27H26FN3O3S/c1-16(26(33)30-19-11-9-18(28)10-12-19)31-23(32)15-29-25(17-7-13-20(34-2)14-8-17)24-21-5-3-4-6-22(21)35-27(24)31/h7-14,16H,3-6,15H2,1-2H3,(H,30,33)
InChIKeyTTWITQBFXAHYIA-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.99
Rot. Bonds5

About N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide

N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide (PubChem CID 50794337) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide
PubChem CID50794337
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide
SMILESCOc1ccc(C2=NCC(=O)N(C(C)C(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C27H26FN3O3S/c1-16(26(33)30-19-11-9-18(28)10-12-19)31-23(32)15-29-25(17-7-13-20(34-2)14-8-17)24-21-5-3-4-6-22(21)35-27(24)31/h7-14,16H,3-6,15H2,1-2H3,(H,30,33)
InChIKeyTTWITQBFXAHYIA-UHFFFAOYSA-N
XLogP4.99
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide (CID 50794337) is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide is COc1ccc(C2=NCC(=O)N(C(C)C(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide?
The InChIKey is TTWITQBFXAHYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-16(26(33)30-19-11-9-18(28)10-12-19)31-23(32)15-29-25(17-7-13-20(34-2)14-8-17)24-21-5-3-4-6-22(21)35-27(24)31/h7-14,16H,3-6,15H2,1-2H3,(H,30,33).
What are the key properties of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide?
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide has a molecular weight of 491.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanamide is sourced from PubChem (CID 50794337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).