18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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

C33H32FN5O4 — CID 58744370

IUPAC18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1
InChIInChI=1S/C33H32FN5O4/c1-36-12-14-38(15-13-36)33(41)23-19-39-25-18-27-21(20-6-2-3-7-26(20)42-27)17-28(25)43-32-29(35-8-11-37-9-4-5-10-37)24(34)16-22(30(32)39)31(23)40/h2-3,6-7,16-19,35H,4-5,8-15H2,1H3
InChIKeyMJDVZMIYNCVOPN-UHFFFAOYSA-N
MW581.65 g/mol
LogP5.03
Rot. Bonds5

About 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 58744370) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 CID58744370
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC Name18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1
InChIInChI=1S/C33H32FN5O4/c1-36-12-14-38(15-13-36)33(41)23-19-39-25-18-27-21(20-6-2-3-7-26(20)42-27)17-28(25)43-32-29(35-8-11-37-9-4-5-10-37)24(34)16-22(30(32)39)31(23)40/h2-3,6-7,16-19,35H,4-5,8-15H2,1H3
InChIKeyMJDVZMIYNCVOPN-UHFFFAOYSA-N
XLogP5.03
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 58744370) is 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 CN1CCN(C(=O)c2cn3c4c(c(NCCN5CCCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1.
What is the InChIKey of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 MJDVZMIYNCVOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-36-12-14-38(15-13-36)33(41)23-19-39-25-18-27-21(20-6-2-3-7-26(20)42-27)17-28(25)43-32-29(35-8-11-37-9-4-5-10-37)24(34)16-22(30(32)39)31(23)40/h2-3,6-7,16-19,35H,4-5,8-15H2,1H3.
What are the key properties of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 581.65 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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 58744370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).