(21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C58H57Cl2F4N5O10 — CID 144795873

About (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

(21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 144795873) has the molecular formula C58H57Cl2F4N5O10 and a molecular weight of 1131.02 g/mol. Its IUPAC name is (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 144795873
• Molecular Formula: C58H57Cl2F4N5O10
• Molecular Weight: 1131.02 g/mol
• Exact Mass: 1129.34
• IUPAC Name: (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)NC(=O)OCC3CCCOc4ccc(cc4)C(=O)NCC(O)(C4CC4)c4ccc(OC)c(n4)-c4ccc3c(Cl)c4)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C58H57Cl2F4N5O10/c1-55(2,38-27-45(33-10-19-44(61)43(60)24-33)67-50(28-38)57(74,58(62,63)64)31-66-53(71)35-11-20-46(48(26-35)76-4)79-40-16-17-40)69-54(72)78-29-36-6-5-23-77-39-14-7-32(8-15-39)52(70)65-30-56(73,37-12-13-37)49-22-21-47(75-3)51(68-49)34-9-18-41(36)42(59)25-34/h7-11,14-15,18-22,24-28,36-37,40,73-74H,5-6,12-13,16-17,23,29-31H2,1-4H3,(H,65,70)(H,66,71)(H,69,72)
• InChIKey: DJEXJGDMQZXIEC-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 199.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.02
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 144795873) is (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)NC(=O)OCC3CCCOc4ccc(cc4)C(=O)NCC(O)(C4CC4)c4ccc(OC)c(n4)-c4ccc3c(Cl)c4)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is DJEXJGDMQZXIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57Cl2F4N5O10/c1-55(2,38-27-45(33-10-19-44(61)43(60)24-33)67-50(28-38)57(74,58(62,63)64)31-66-53(71)35-11-20-46(48(26-35)76-4)79-40-16-17-40)69-54(72)78-29-36-6-5-23-77-39-14-7-32(8-15-39)52(70)65-30-56(73,37-12-13-37)49-22-21-47(75-3)51(68-49)34-9-18-41(36)42(59)25-34/h7-11,14-15,18-22,24-28,36-37,40,73-74H,5-6,12-13,16-17,23,29-31H2,1-4H3,(H,65,70)(H,66,71)(H,69,72).

What are the key properties of (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

(21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 1131.02 g/mol, XLogP of 10.94, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (21-chloro-7-cyclopropyl-7-hydroxy-3-methoxy-10-oxo-15-oxa-9,27-diazatetracyclo[18.2.2.211,14.12,6]heptacosa-1(22),2,4,6(27),11,13,20,23,25-nonaen-19-yl)methyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 144795873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).