(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C30H28ClFN6O4 — CID 164840124

About (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 164840124) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 164840124
• Molecular Formula: C30H28ClFN6O4
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.18
• IUPAC Name: (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(CO)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C30H28ClFN6O4/c1-4-21(40)36-11-12-37-18(13-36)15-42-27-22-28(37)35-30(41)38(26-17(14-39)9-10-33-24(26)16(2)3)29(22)34-25(23(27)31)19-7-5-6-8-20(19)32/h4-10,16,18,39H,1,11-15H2,2-3H3/t18-/m1/s1
• InChIKey: JVSDRKGWGHGRIF-GOSISDBHSA-N
• XLogP: 3.85
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 164840124) is (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(CO)ccnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is JVSDRKGWGHGRIF-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28ClFN6O4/c1-4-21(40)36-11-12-37-18(13-36)15-42-27-22-28(37)35-30(41)38(26-17(14-39)9-10-33-24(26)16(2)3)29(22)34-25(23(27)31)19-7-5-6-8-20(19)32/h4-10,16,18,39H,1,11-15H2,2-3H3/t18-/m1/s1.

What are the key properties of (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 591.04 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 164840124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).