8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C23H16F2N6O3 — CID 90407799

IUPAC8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NC[C@H]3COc4ccccc4O3)nc2n1-c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N6O3/c24-12-5-6-16(25)17(7-12)31-21-14(20-15(22(31)32)10-28-30-20)9-27-23(29-21)26-8-13-11-33-18-3-1-2-4-19(18)34-13/h1-7,9-10,13H,8,11H2,(H,28,30)(H,26,27,29)/t13-/m0/s1
InChIKeyPKRUBIIOJBOYAR-ZDUSSCGKSA-N
MW462.42 g/mol
LogP3.19
Rot. Bonds4

About 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407799) has the molecular formula C23H16F2N6O3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407799
Molecular FormulaC23H16F2N6O3
Molecular Weight462.42 g/mol
Exact Mass462.13
IUPAC Name8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NC[C@H]3COc4ccccc4O3)nc2n1-c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N6O3/c24-12-5-6-16(25)17(7-12)31-21-14(20-15(22(31)32)10-28-30-20)9-27-23(29-21)26-8-13-11-33-18-3-1-2-4-19(18)34-13/h1-7,9-10,13H,8,11H2,(H,28,30)(H,26,27,29)/t13-/m0/s1
InChIKeyPKRUBIIOJBOYAR-ZDUSSCGKSA-N
XLogP3.19
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407799) is 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NC[C@H]3COc4ccccc4O3)nc2n1-c1cc(F)ccc1F.
What is the InChIKey of 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is PKRUBIIOJBOYAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16F2N6O3/c24-12-5-6-16(25)17(7-12)31-21-14(20-15(22(31)32)10-28-30-20)9-27-23(29-21)26-8-13-11-33-18-3-1-2-4-19(18)34-13/h1-7,9-10,13H,8,11H2,(H,28,30)(H,26,27,29)/t13-/m0/s1.
What are the key properties of 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 462.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).