18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one

C33H31FN4O5 — CID 58744875

IUPAC18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C33H31FN4O5/c1-36-10-4-5-19(36)8-9-35-29-24(34)15-22-30-32(29)43-28-16-21-20-6-2-3-7-26(20)42-27(21)17-25(28)38(30)18-23(31(22)39)33(40)37-11-13-41-14-12-37/h2-3,6-7,15-19,35H,4-5,8-14H2,1H3
InChIKeyFPWTUPHARVPVGR-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.50
Rot. Bonds5

About 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one

18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one (PubChem CID 58744875) has the molecular formula C33H31FN4O5 and a molecular weight of 582.63 g/mol. Its IUPAC name is 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one.

Molecular Properties

Compound Name18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one
PubChem CID58744875
Molecular FormulaC33H31FN4O5
Molecular Weight582.63 g/mol
Exact Mass582.23
IUPAC Name18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C33H31FN4O5/c1-36-10-4-5-19(36)8-9-35-29-24(34)15-22-30-32(29)43-28-16-21-20-6-2-3-7-26(20)42-27(21)17-25(28)38(30)18-23(31(22)39)33(40)37-11-13-41-14-12-37/h2-3,6-7,15-19,35H,4-5,8-14H2,1H3
InChIKeyFPWTUPHARVPVGR-UHFFFAOYSA-N
XLogP5.50
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one?
The IUPAC name of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one (CID 58744875) is 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one.
What is the SMILES notation for 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one?
The canonical SMILES for 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one is CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.
What is the InChIKey of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one?
The InChIKey is FPWTUPHARVPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O5/c1-36-10-4-5-19(36)8-9-35-29-24(34)15-22-30-32(29)43-28-16-21-20-6-2-3-7-26(20)42-27(21)17-25(28)38(30)18-23(31(22)39)33(40)37-11-13-41-14-12-37/h2-3,6-7,15-19,35H,4-5,8-14H2,1H3.
What are the key properties of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one?
18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one has a molecular weight of 582.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaen-21-one is sourced from PubChem (CID 58744875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).