18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide

C35H38FN5O5 — CID 70954444

About 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide

18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide (PubChem CID 70954444) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide.

Molecular Properties

• Compound Name: 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
• PubChem CID: 70954444
• Molecular Formula: C35H38FN5O5
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.29
• IUPAC Name: 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
• SMILES: CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)-c1ccccc1CO2
• InChI: InChI=1S/C35H38FN5O5/c1-39(2)11-6-5-9-37-31-27(36)17-25-32-34(31)46-30-19-29-24(23-8-4-3-7-22(23)21-45-29)18-28(30)41(32)20-26(33(25)42)35(43)38-10-12-40-13-15-44-16-14-40/h3-4,7-8,17-20,37H,5-6,9-16,21H2,1-2H3,(H,38,43)
• InChIKey: JPDHXLUZRLJWGL-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The IUPAC name of 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide (CID 70954444) is 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide.

What is the SMILES notation for 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The canonical SMILES for 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)-c1ccccc1CO2.

What is the InChIKey of 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?

The InChIKey is JPDHXLUZRLJWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-39(2)11-6-5-9-37-31-27(36)17-25-32-34(31)46-30-19-29-24(23-8-4-3-7-22(23)21-45-29)18-28(30)41(32)20-26(33(25)42)35(43)38-10-12-40-13-15-44-16-14-40/h3-4,7-8,17-20,37H,5-6,9-16,21H2,1-2H3,(H,38,43).

What are the key properties of 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide?

18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide is sourced from PubChem (CID 70954444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).