N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide

C60H80ClN7O5 — CID 171070618

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide
SMILESCC1NOC2C1c1ccccc1C(c1ccc(OC3CC4(CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CC(C6CCCCCC6)C5C)CC4)C3)cc1)=N[C@H]2CC1NCCO1
InChIInChI=1S/C60H80ClN7O5/c1-36-47(38-13-9-7-8-10-14-38)29-41(55(69)66-56-58(3,4)57(59(56,5)6)72-43-22-19-40(34-62)48(61)30-43)35-64-54(36)68-26-23-60(24-27-68)32-44(33-60)71-42-20-17-39(18-21-42)52-46-16-12-11-15-45(46)51-37(2)67-73-53(51)49(65-52)31-50-63-25-28-70-50/h11-12,15-22,30,36-38,41,44,47,49-51,53-54,56-57,63-64,67H,7-10,13-14,23-29,31-33,35H2,1-6H3,(H,66,69)/t36?,37?,41?,47?,49-,50?,51?,53?,54?,56?,57?/m0/s1
InChIKeyBIYQUAKULPEMQC-APUSYDTKSA-N
MW1014.80 g/mol
LogP9.92
Rot. Bonds11

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide (PubChem CID 171070618) has the molecular formula C60H80ClN7O5 and a molecular weight of 1014.80 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide
PubChem CID171070618
Molecular FormulaC60H80ClN7O5
Molecular Weight1014.80 g/mol
Exact Mass1013.59
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide
SMILESCC1NOC2C1c1ccccc1C(c1ccc(OC3CC4(CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CC(C6CCCCCC6)C5C)CC4)C3)cc1)=N[C@H]2CC1NCCO1
InChIInChI=1S/C60H80ClN7O5/c1-36-47(38-13-9-7-8-10-14-38)29-41(55(69)66-56-58(3,4)57(59(56,5)6)72-43-22-19-40(34-62)48(61)30-43)35-64-54(36)68-26-23-60(24-27-68)32-44(33-60)71-42-20-17-39(18-21-42)52-46-16-12-11-15-45(46)51-37(2)67-73-53(51)49(65-52)31-50-63-25-28-70-50/h11-12,15-22,30,36-38,41,44,47,49-51,53-54,56-57,63-64,67H,7-10,13-14,23-29,31-33,35H2,1-6H3,(H,66,69)/t36?,37?,41?,47?,49-,50?,51?,53?,54?,56?,57?/m0/s1
InChIKeyBIYQUAKULPEMQC-APUSYDTKSA-N
XLogP9.92
TPSA141.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.80
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide (CID 171070618) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide is CC1NOC2C1c1ccccc1C(c1ccc(OC3CC4(CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CC(C6CCCCCC6)C5C)CC4)C3)cc1)=N[C@H]2CC1NCCO1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide?
The InChIKey is BIYQUAKULPEMQC-APUSYDTKSA-N. The full InChI is InChI=1S/C60H80ClN7O5/c1-36-47(38-13-9-7-8-10-14-38)29-41(55(69)66-56-58(3,4)57(59(56,5)6)72-43-22-19-40(34-62)48(61)30-43)35-64-54(36)68-26-23-60(24-27-68)32-44(33-60)71-42-20-17-39(18-21-42)52-46-16-12-11-15-45(46)51-37(2)67-73-53(51)49(65-52)31-50-63-25-28-70-50/h11-12,15-22,30,36-38,41,44,47,49-51,53-54,56-57,63-64,67H,7-10,13-14,23-29,31-33,35H2,1-6H3,(H,66,69)/t36?,37?,41?,47?,49-,50?,51?,53?,54?,56?,57?/m0/s1.
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide has a molecular weight of 1014.80 g/mol, XLogP of 9.92, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-cycloheptyl-6-methyl-7-[2-[4-[(4S)-1-methyl-4-(1,3-oxazolidin-2-ylmethyl)-2,3a,4,10b-tetrahydro-1H-[1,2]oxazolo[5,4-d][2]benzazepin-6-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]azepane-3-carboxamide is sourced from PubChem (CID 171070618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).