(11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C49H46ClFN6O6S — CID 137499042

About (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 137499042) has the molecular formula C49H46ClFN6O6S and a molecular weight of 901.46 g/mol. Its IUPAC name is (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 137499042
• Molecular Formula: C49H46ClFN6O6S
• Molecular Weight: 901.46 g/mol
• Exact Mass: 900.29
• IUPAC Name: (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc3cc2C[C@@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CC3)n1
• InChI: InChI=1S/C49H46ClFN6O6S/c1-29-36-15-17-40(44(29)50)62-35(26-57-22-20-56(2)21-23-57)14-8-30-9-16-38(61-27-34-18-19-52-46(55-34)37-6-4-5-7-39(37)60-3)32(24-30)25-41(49(58)59)63-47-43-42(36)45(64-48(43)54-28-53-47)31-10-12-33(51)13-11-31/h4-7,9-13,15-19,24,28,35,41H,8,14,20-23,25-27H2,1-3H3,(H,58,59)/t35-,41-/m0/s1
• InChIKey: BYOZQAYOHPEWFN-HXOSKORISA-N
• XLogP: 9.19
• TPSA: 132.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.46
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 137499042) is (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is COc1ccccc1-c1nccc(COc2ccc3cc2C[C@@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CC3)n1.

What is the InChIKey of (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is BYOZQAYOHPEWFN-HXOSKORISA-N. The full InChI is InChI=1S/C49H46ClFN6O6S/c1-29-36-15-17-40(44(29)50)62-35(26-57-22-20-56(2)21-23-57)14-8-30-9-16-38(61-27-34-18-19-52-46(55-34)37-6-4-5-7-39(37)60-3)32(24-30)25-41(49(58)59)63-47-43-42(36)45(64-48(43)54-28-53-47)31-10-12-33(51)13-11-31/h4-7,9-13,15-19,24,28,35,41H,8,14,20-23,25-27H2,1-3H3,(H,58,59)/t35-,41-/m0/s1.

What are the key properties of (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 901.46 g/mol, XLogP of 9.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,20S)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 137499042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).