4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione

C18H18ClFN4O4 — CID 54128570

IUPAC4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
SMILESCC1COc2c(N3CC(Cl)C(CN)C3)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23
InChIInChI=1S/C18H18ClFN4O4/c1-7-6-27-16-13-9(15(25)12-17(26)22-28-18(12)24(7)13)2-11(20)14(16)23-4-8(3-21)10(19)5-23/h2,7-8,10H,3-6,21H2,1H3,(H,22,26)
InChIKeyNSRMZCPPCQTBQL-UHFFFAOYSA-N
MW408.82 g/mol
LogP1.53
Rot. Bonds2

About 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione

4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione (PubChem CID 54128570) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
PubChem CID54128570
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Name4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
SMILESCC1COc2c(N3CC(Cl)C(CN)C3)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23
InChIInChI=1S/C18H18ClFN4O4/c1-7-6-27-16-13-9(15(25)12-17(26)22-28-18(12)24(7)13)2-11(20)14(16)23-4-8(3-21)10(19)5-23/h2,7-8,10H,3-6,21H2,1H3,(H,22,26)
InChIKeyNSRMZCPPCQTBQL-UHFFFAOYSA-N
XLogP1.53
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione with MolForge

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Related Compounds

7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19981971
12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-11-fluoro-6-hydroxy-16-methyl-14-oxa-1,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,6,9,11,13(17)-pentaene-4,8-dione
CID 139819630
(8S)-3-fluoro-4-(3-hydroxyiminopyrrolidin-1-yl)-8-methyl-6-oxa-11-thia-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
CID 173123786
7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 67935519
(2S)-6-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 11372380
9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 21294353
(2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 135369632
8-[3-(1,2-dihydroxyethyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 59074190
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517
11-chloro-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 162345492
8-chloro-9-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 67935532
(2S)-6-[3-(2-amino-1-chloroethylidene)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 68524997

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The IUPAC name of 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione (CID 54128570) is 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione.
What is the SMILES notation for 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The canonical SMILES for 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione is CC1COc2c(N3CC(Cl)C(CN)C3)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23.
What is the InChIKey of 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The InChIKey is NSRMZCPPCQTBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-7-6-27-16-13-9(15(25)12-17(26)22-28-18(12)24(7)13)2-11(20)14(16)23-4-8(3-21)10(19)5-23/h2,7-8,10H,3-6,21H2,1H3,(H,22,26).
What are the key properties of 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione has a molecular weight of 408.82 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione is sourced from PubChem (CID 54128570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).