6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C47H46FN3O4 — CID 19056461

IUPAC6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCC(C(O)(c3ccccc3)c3ccccc3)CC1)C2c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C47H46FN3O4/c1-46(2)29-39-44(41(52)30-46)45(32-22-23-37(48)42(28-32)55-36-18-10-5-11-19-36)51(40-21-13-12-20-38(40)49-39)31-43(53)50-26-24-35(25-27-50)47(54,33-14-6-3-7-15-33)34-16-8-4-9-17-34/h3-23,28,35,45,49,54H,24-27,29-31H2,1-2H3
InChIKeyPATPZYBIQPAUGV-UHFFFAOYSA-N
MW735.90 g/mol
LogP9.41
Rot. Bonds8

About 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056461) has the molecular formula C47H46FN3O4 and a molecular weight of 735.90 g/mol. Its IUPAC name is 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056461
Molecular FormulaC47H46FN3O4
Molecular Weight735.90 g/mol
Exact Mass735.35
IUPAC Name6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCC(C(O)(c3ccccc3)c3ccccc3)CC1)C2c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C47H46FN3O4/c1-46(2)29-39-44(41(52)30-46)45(32-22-23-37(48)42(28-32)55-36-18-10-5-11-19-36)51(40-21-13-12-20-38(40)49-39)31-43(53)50-26-24-35(25-27-50)47(54,33-14-6-3-7-15-33)34-16-8-4-9-17-34/h3-23,28,35,45,49,54H,24-27,29-31H2,1-2H3
InChIKeyPATPZYBIQPAUGV-UHFFFAOYSA-N
XLogP9.41
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056461) is 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCC(C(O)(c3ccccc3)c3ccccc3)CC1)C2c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PATPZYBIQPAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46FN3O4/c1-46(2)29-39-44(41(52)30-46)45(32-22-23-37(48)42(28-32)55-36-18-10-5-11-19-36)51(40-21-13-12-20-38(40)49-39)31-43(53)50-26-24-35(25-27-50)47(54,33-14-6-3-7-15-33)34-16-8-4-9-17-34/h3-23,28,35,45,49,54H,24-27,29-31H2,1-2H3.
What are the key properties of 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 735.90 g/mol, XLogP of 9.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-phenoxyphenyl)-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).