methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

C44H46F2N8O5 — CID 167639042

About methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 167639042) has the molecular formula C44H46F2N8O5 and a molecular weight of 804.90 g/mol. Its IUPAC name is methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
• PubChem CID: 167639042
• Molecular Formula: C44H46F2N8O5
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.36
• IUPAC Name: methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(F)c(C)cc2-n2c(C)cnc21.COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(F)c(C)cc2N/C1=N/C[C@@H](C)O
• InChI: InChI=1S/C22H25FN4O3.C22H21FN4O2/c1-13-10-19-15(11-16(13)23)21(17-6-4-5-9-24-17)26-18(7-8-20(29)30-3)22(27-19)25-12-14(2)28;1-13-10-19-15(11-16(13)23)21(17-6-4-5-9-24-17)26-18(7-8-20(28)29-3)22-25-12-14(2)27(19)22/h4-6,9-11,14,18,28H,7-8,12H2,1-3H3,(H,25,27);4-6,9-12,18H,7-8H2,1-3H3/t14-,18+;18-/m10/s1
• InChIKey: OWZUDWJCFRJFNR-YNYCSGFRSA-N
• XLogP: 6.76
• TPSA: 165.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?

The IUPAC name of methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate (CID 167639042) is methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(F)c(C)cc2-n2c(C)cnc21.COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(F)c(C)cc2N/C1=N/C[C@@H](C)O.

What is the InChIKey of methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?

The InChIKey is OWZUDWJCFRJFNR-YNYCSGFRSA-N. The full InChI is InChI=1S/C22H25FN4O3.C22H21FN4O2/c1-13-10-19-15(11-16(13)23)21(17-6-4-5-9-24-17)26-18(7-8-20(29)30-3)22(27-19)25-12-14(2)28;1-13-10-19-15(11-16(13)23)21(17-6-4-5-9-24-17)26-18(7-8-20(28)29-3)22-25-12-14(2)27(19)22/h4-6,9-11,14,18,28H,7-8,12H2,1-3H3,(H,25,27);4-6,9-12,18H,7-8H2,1-3H3/t14-,18+;18-/m10/s1.

What are the key properties of methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate?

methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 804.90 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-8-fluoro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;methyl 3-[(3S)-7-fluoro-2-[(2R)-2-hydroxypropyl]imino-8-methyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 167639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).