6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H29F3N2O4 — CID 2876970

IUPAC6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C27H29F3N2O4/c1-5-12-36-21-11-10-16(13-22(21)35-4)24-23-18(14-26(2,3)15-20(23)33)31-17-8-6-7-9-19(17)32(24)25(34)27(28,29)30/h6-11,13,24,31H,5,12,14-15H2,1-4H3
InChIKeyRTQRCAQTOGGVMY-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.19
Rot. Bonds5

About 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2876970) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2876970
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C27H29F3N2O4/c1-5-12-36-21-11-10-16(13-22(21)35-4)24-23-18(14-26(2,3)15-20(23)33)31-17-8-6-7-9-19(17)32(24)25(34)27(28,29)30/h6-11,13,24,31H,5,12,14-15H2,1-4H3
InChIKeyRTQRCAQTOGGVMY-UHFFFAOYSA-N
XLogP6.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2876970) is 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RTQRCAQTOGGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-5-12-36-21-11-10-16(13-22(21)35-4)24-23-18(14-26(2,3)15-20(23)33)31-17-8-6-7-9-19(17)32(24)25(34)27(28,29)30/h6-11,13,24,31H,5,12,14-15H2,1-4H3.
What are the key properties of 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 502.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-4-propoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2876970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).