(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H23N7O4 — CID 134461510

IUPAC(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3ncccc3c2N2CCOCC2)o1
InChIInChI=1S/C28H23N7O4/c36-25-24(31-21(17-7-2-1-3-8-17)18-9-4-5-11-20(18)30-25)32-28-34-33-27(39-28)23-22(35-13-15-37-16-14-35)19-10-6-12-29-26(19)38-23/h1-12,24H,13-16H2,(H,30,36)(H,32,34)/t24-/m1/s1
InChIKeyUGLADDSVVLYIOO-XMMPIXPASA-N
MW521.54 g/mol
LogP3.94
Rot. Bonds5

About (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461510) has the molecular formula C28H23N7O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461510
Molecular FormulaC28H23N7O4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3ncccc3c2N2CCOCC2)o1
InChIInChI=1S/C28H23N7O4/c36-25-24(31-21(17-7-2-1-3-8-17)18-9-4-5-11-20(18)30-25)32-28-34-33-27(39-28)23-22(35-13-15-37-16-14-35)19-10-6-12-29-26(19)38-23/h1-12,24H,13-16H2,(H,30,36)(H,32,34)/t24-/m1/s1
InChIKeyUGLADDSVVLYIOO-XMMPIXPASA-N
XLogP3.94
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461510) is (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2oc3ncccc3c2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is UGLADDSVVLYIOO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23N7O4/c36-25-24(31-21(17-7-2-1-3-8-17)18-9-4-5-11-20(18)30-25)32-28-34-33-27(39-28)23-22(35-13-15-37-16-14-35)19-10-6-12-29-26(19)38-23/h1-12,24H,13-16H2,(H,30,36)(H,32,34)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 521.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(3-morpholin-4-ylfuro[2,3-b]pyridin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).