5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C21H19ClFN5O3 — CID 154981641

IUPAC5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1c2cnn3ccc(nc23)OC2c3c(ccc(F)c3Cl)OCC2N1CC1CCCN1
InChIInChI=1S/C21H19ClFN5O3/c22-18-13(23)3-4-15-17(18)19-14(10-30-15)27(9-11-2-1-6-24-11)21(29)12-8-25-28-7-5-16(31-19)26-20(12)28/h3-5,7-8,11,14,19,24H,1-2,6,9-10H2
InChIKeyVERMTWWZJMLJEL-UHFFFAOYSA-N
MW443.87 g/mol
LogP2.61
Rot. Bonds2

About 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 154981641) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID154981641
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1c2cnn3ccc(nc23)OC2c3c(ccc(F)c3Cl)OCC2N1CC1CCCN1
InChIInChI=1S/C21H19ClFN5O3/c22-18-13(23)3-4-15-17(18)19-14(10-30-15)27(9-11-2-1-6-24-11)21(29)12-8-25-28-7-5-16(31-19)26-20(12)28/h3-5,7-8,11,14,19,24H,1-2,6,9-10H2
InChIKeyVERMTWWZJMLJEL-UHFFFAOYSA-N
XLogP2.61
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 154981641) is 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is O=C1c2cnn3ccc(nc23)OC2c3c(ccc(F)c3Cl)OCC2N1CC1CCCN1.
What is the InChIKey of 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is VERMTWWZJMLJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c22-18-13(23)3-4-15-17(18)19-14(10-30-15)27(9-11-2-1-6-24-11)21(29)12-8-25-28-7-5-16(31-19)26-20(12)28/h3-5,7-8,11,14,19,24H,1-2,6,9-10H2.
What are the key properties of 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 443.87 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-13-(pyrrolidin-2-ylmethyl)-2,10-dioxa-13,17,18,21-tetrazapentacyclo[13.5.2.03,12.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 154981641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).