[N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate

C29H31FN6O3 — CID 174020993

About [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate

[N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate (PubChem CID 174020993) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate.

Molecular Properties

• Compound Name: [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate
• PubChem CID: 174020993
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate
• SMILES: [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)C2=CC=CCC2NC1=O)c1ccc(F)cc1N1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C29H31FN6O3/c1-17-15-36(16-18(2)38-17)24-14-20(30)12-13-22(24)26(31)39-29(32)35-27-28(37)33-23-11-7-6-10-21(23)25(34-27)19-8-4-3-5-9-19/h3-10,12-14,17-18,23,27,31H,11,15-16H2,1-2H3,(H2,32,35)(H,33,37)/b31-26+/t17-,18+,23?,27-/m1/s1
• InChIKey: MQKSKYNKRHKSHU-FXDMDENASA-N
• XLogP: 3.30
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate?

The IUPAC name of [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate (CID 174020993) is [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate.

What is the SMILES notation for [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate?

The canonical SMILES for [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate is [H]/N=C(/OC(N)=N[C@H]1N=C(c2ccccc2)C2=CC=CCC2NC1=O)c1ccc(F)cc1N1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate?

The InChIKey is MQKSKYNKRHKSHU-FXDMDENASA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-17-15-36(16-18(2)38-17)24-14-20(30)12-13-22(24)26(31)39-29(32)35-27-28(37)33-23-11-7-6-10-21(23)25(34-27)19-8-4-3-5-9-19/h3-10,12-14,17-18,23,27,31H,11,15-16H2,1-2H3,(H2,32,35)(H,33,37)/b31-26+/t17-,18+,23?,27-/m1/s1.

What are the key properties of [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate?

[N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate has a molecular weight of 530.60 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[(3R)-2-oxo-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzenecarboximidate is sourced from PubChem (CID 174020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).