(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H25N5O3 — CID 148797912

IUPAC(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOCCn1ccc2cccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c21
InChIInChI=1S/C29H25N5O3/c1-36-17-16-34-15-14-20-11-7-13-23(26(20)34)28-32-33-29(37-28)31-27-24(35)18-21-10-5-6-12-22(21)25(30-27)19-8-3-2-4-9-19/h2-15,27H,16-18H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyONLFCYHFIDCYGI-HHHXNRCGSA-N
MW491.55 g/mol
LogP4.74
Rot. Bonds7

About (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148797912) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID148797912
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCOCCn1ccc2cccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c21
InChIInChI=1S/C29H25N5O3/c1-36-17-16-34-15-14-20-11-7-13-23(26(20)34)28-32-33-29(37-28)31-27-24(35)18-21-10-5-6-12-22(21)25(30-27)19-8-3-2-4-9-19/h2-15,27H,16-18H2,1H3,(H,31,33)/t27-/m1/s1
InChIKeyONLFCYHFIDCYGI-HHHXNRCGSA-N
XLogP4.74
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Related Compounds

3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 148894230
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
(3S)-3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
3-[[5-[1-(2-hydroxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236558
(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 158710492
(3S)-3-[[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935834
3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
3-[[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148903746
(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 148976639
3-[[5-[2-(3-methylazetidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 149122546
3-[[5-[2-(1,4-oxazepan-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147823128

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 148797912) is (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is COCCn1ccc2cccc(-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)c21.
What is the InChIKey of (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is ONLFCYHFIDCYGI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-36-17-16-34-15-14-20-11-7-13-23(26(20)34)28-32-33-29(37-28)31-27-24(35)18-21-10-5-6-12-22(21)25(30-27)19-8-3-2-4-9-19/h2-15,27H,16-18H2,1H3,(H,31,33)/t27-/m1/s1.
What are the key properties of (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 491.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[1-(2-methoxyethyl)indol-7-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 148797912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).