(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene

C22H25FN6O — CID 137215033

IUPAC(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@@H]1CO2
InChIInChI=1S/C22H25FN6O/c23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17/h3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26)/t15-,16-/m1/s1
InChIKeyKKPWTNMTBVMCGZ-HZPDHXFCSA-N
MW408.48 g/mol
LogP2.49
Rot. Bonds

About (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene

(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene (PubChem CID 137215033) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene.

Molecular Properties

Compound Name(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
PubChem CID137215033
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@@H]1CO2
InChIInChI=1S/C22H25FN6O/c23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17/h3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26)/t15-,16-/m1/s1
InChIKeyKKPWTNMTBVMCGZ-HZPDHXFCSA-N
XLogP2.49
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene with MolForge

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Related Compounds

(9R,15R)-3-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 137215000
(9S)-3-fluoro-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215029
(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137215026
(9S)-3-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137214967
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene;(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(9S,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene;(8R)-3-fluoro-7-oxa-10,13,16,20,21,24-hexazapentacyclo[15.5.2.12,6.18,13.020,23]hexacosa-1(23),2,4,6(26),17(24),18,21-heptaene
CID 161140913
3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
(8S,14S)-3-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene
CID 137214996
(9S,12R)-11-ethyl-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(8S,14S)-3-fluoro-19-methyl-7-oxa-10,16,19,23,24,27-hexazahexacyclo[18.5.2.12,6.18,16.010,14.023,26]nonacosa-1(26),2,4,6(29),20(27),21,24-heptaene;(9S,12R)-3-fluoro-12-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene;(9S,12R)-3-fluoro-12-methyl-11-propyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 157248373
(9R)-3-fluoro-7-oxa-18,21,25,29-tetrazahexacyclo[20.5.2.12,6.09,18.012,16.025,28]triaconta-1(28),2,4,6(30),22(29),23,26-heptaene
CID 145043892
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 137210898
(9S)-3-fluoro-11,17-dimethyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354021
11-ethyl-3-fluoro-7-oxa-11,14,17,21,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 145044003

Frequently Asked Questions

What is the IUPAC name of (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The IUPAC name of (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene (CID 137215033) is (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene.
What is the SMILES notation for (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The canonical SMILES for (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)NCCN1C[C@H]3CCCN3C[C@@H]1CO2.
What is the InChIKey of (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The InChIKey is KKPWTNMTBVMCGZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-20-4-3-17-10-18(20)19-11-25-29-8-5-21(26-22(19)29)24-6-9-28-12-15-2-1-7-27(15)13-16(28)14-30-17/h3-5,8,10-11,15-16H,1-2,6-7,9,12-14H2,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
(9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene has a molecular weight of 408.48 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,15R)-3-fluoro-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene is sourced from PubChem (CID 137215033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).