N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

C20H18F2N4O6 — CID 162763912

IUPACN-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1C[C@@H](O)[C@H](O)C1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C20H18F2N4O6/c21-20(22)31-15-6-11-12(7-16(15)32-20)24-17-10(2-1-4-26(17)19(11)30)18(29)23-3-5-25-8-13(27)14(28)9-25/h1-2,4,6-7,13-14,27-28H,3,5,8-9H2,(H,23,29)/t13-,14-/m1/s1
InChIKeyZQUVPBDNMXSNJV-ZIAGYGMSSA-N
MW448.38 g/mol
LogP-0.06
Rot. Bonds4

About N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide

N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (PubChem CID 162763912) has the molecular formula C20H18F2N4O6 and a molecular weight of 448.38 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
PubChem CID162763912
Molecular FormulaC20H18F2N4O6
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC NameN-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
SMILESO=C(NCCN1C[C@@H](O)[C@H](O)C1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIInChI=1S/C20H18F2N4O6/c21-20(22)31-15-6-11-12(7-16(15)32-20)24-17-10(2-1-4-26(17)19(11)30)18(29)23-3-5-25-8-13(27)14(28)9-25/h1-2,4,6-7,13-14,27-28H,3,5,8-9H2,(H,23,29)/t13-,14-/m1/s1
InChIKeyZQUVPBDNMXSNJV-ZIAGYGMSSA-N
XLogP-0.06
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide with MolForge

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Related Compounds

14,14-difluoro-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763917
N-(3-methylbutyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 3508057
11-oxo-N-[2-(4-oxopiperidin-1-yl)ethyl]-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763945
2-chloro-11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,1-b]quinazoline-6-carboxamide
CID 3243133
12-oxo-N-(thiophen-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 5092910
N-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763951
2-chloro-N-(2-morpholin-4-ium-4-ylethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4250016
4-methyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)pyrido[2,1-b]quinazoline-6-carboxamide
CID 162763930
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763993
2-chloro-N-[(4-chlorophenyl)methyl]-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
CID 4243646
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;hydrochloride
CID 169029700
N-(2-aminoethyl)-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763934

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The IUPAC name of N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide (CID 162763912) is N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide.
What is the SMILES notation for N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The canonical SMILES for N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is O=C(NCCN1C[C@@H](O)[C@H](O)C1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4.
What is the InChIKey of N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
The InChIKey is ZQUVPBDNMXSNJV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H18F2N4O6/c21-20(22)31-15-6-11-12(7-16(15)32-20)24-17-10(2-1-4-26(17)19(11)30)18(29)23-3-5-25-8-13(27)14(28)9-25/h1-2,4,6-7,13-14,27-28H,3,5,8-9H2,(H,23,29)/t13-,14-/m1/s1.
What are the key properties of N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide?
N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide has a molecular weight of 448.38 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-14,14-difluoro-9-oxo-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide is sourced from PubChem (CID 162763912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).