(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride

C28H33Cl2N5O5 — CID 155971533

About (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride

(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride (PubChem CID 155971533) has the molecular formula C28H33Cl2N5O5 and a molecular weight of 590.51 g/mol. Its IUPAC name is (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride.

Molecular Properties

• Compound Name: (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride
• PubChem CID: 155971533
• Molecular Formula: C28H33Cl2N5O5
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.19
• IUPAC Name: (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride
• SMILES: COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cn4c(n3)CCNCC4)C[C@@H]21.Cl.Cl
• InChI: InChI=1S/C28H31N5O5.2ClH/c1-37-23-6-4-18-13-25(23)38-24-12-17(2-5-22(24)34)3-7-27(35)31-20-15-33(14-19(18)20)28(36)21-16-32-11-10-29-9-8-26(32)30-21;;/h2,4-6,12-13,16,19-20,29,34H,3,7-11,14-15H2,1H3,(H,31,35);2*1H/t19-,20+;;/m0../s1
• InChIKey: MVNPAFWYGMSTEE-HUQPAIQZSA-N
• XLogP: 3.05
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride?

The IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride (CID 155971533) is (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride.

What is the SMILES notation for (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride?

The canonical SMILES for (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cn4c(n3)CCNCC4)C[C@@H]21.Cl.Cl.

What is the InChIKey of (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride?

The InChIKey is MVNPAFWYGMSTEE-HUQPAIQZSA-N. The full InChI is InChI=1S/C28H31N5O5.2ClH/c1-37-23-6-4-18-13-25(23)38-24-12-17(2-5-22(24)34)3-7-27(35)31-20-15-33(14-19(18)20)28(36)21-16-32-11-10-29-9-8-26(32)30-21;;/h2,4-6,12-13,16,19-20,29,34H,3,7-11,14-15H2,1H3,(H,31,35);2*1H/t19-,20+;;/m0../s1.

What are the key properties of (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride?

(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride has a molecular weight of 590.51 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride is sourced from PubChem (CID 155971533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).