(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone

C23H25N5O — CID 95723576

IUPAC(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
SMILESO=C(c1ccccc1[C@H]1CCNC1)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C23H25N5O/c29-23(20-9-5-4-8-19(20)18-10-12-24-16-18)27-13-11-21-25-26-22(28(21)15-14-27)17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m0/s1
InChIKeyWLCRTODGLCPVPN-SFHVURJKSA-N
MW387.49 g/mol
LogP2.72
Rot. Bonds3

About (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone

(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone (PubChem CID 95723576) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
PubChem CID95723576
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone
SMILESO=C(c1ccccc1[C@H]1CCNC1)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C23H25N5O/c29-23(20-9-5-4-8-19(20)18-10-12-24-16-18)27-13-11-21-25-26-22(28(21)15-14-27)17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m0/s1
InChIKeyWLCRTODGLCPVPN-SFHVURJKSA-N
XLogP2.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone?
The IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone (CID 95723576) is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone.
What is the SMILES notation for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone?
The canonical SMILES for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone is O=C(c1ccccc1[C@H]1CCNC1)N1CCc2nnc(-c3ccccc3)n2CC1.
What is the InChIKey of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone?
The InChIKey is WLCRTODGLCPVPN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O/c29-23(20-9-5-4-8-19(20)18-10-12-24-16-18)27-13-11-21-25-26-22(28(21)15-14-27)17-6-2-1-3-7-17/h1-9,18,24H,10-16H2/t18-/m0/s1.
What are the key properties of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone?
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone has a molecular weight of 387.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-[2-[(3R)-pyrrolidin-3-yl]phenyl]methanone is sourced from PubChem (CID 95723576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).