(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole

C23H21N5O2 — CID 170951395

IUPAC(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc2c(c1)-c1[nH]ncc1Cc1c(C3=N[C@H](C4C=CC=CC4)CO3)ncn1-2
InChIInChI=1S/C23H21N5O2/c1-29-16-7-8-19-17(10-16)21-15(11-25-27-21)9-20-22(24-13-28(19)20)23-26-18(12-30-23)14-5-3-2-4-6-14/h2-5,7-8,10-11,13-14,18H,6,9,12H2,1H3,(H,25,27)/t14?,18-/m0/s1
InChIKeyHARLQLRXPHALJW-IBYPIGCZSA-N
MW399.45 g/mol
LogP3.45
Rot. Bonds3

About (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole

(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 170951395) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole
PubChem CID170951395
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole
SMILESCOc1ccc2c(c1)-c1[nH]ncc1Cc1c(C3=N[C@H](C4C=CC=CC4)CO3)ncn1-2
InChIInChI=1S/C23H21N5O2/c1-29-16-7-8-19-17(10-16)21-15(11-25-27-21)9-20-22(24-13-28(19)20)23-26-18(12-30-23)14-5-3-2-4-6-14/h2-5,7-8,10-11,13-14,18H,6,9,12H2,1H3,(H,25,27)/t14?,18-/m0/s1
InChIKeyHARLQLRXPHALJW-IBYPIGCZSA-N
XLogP3.45
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 170951384
15-methoxy-5-(1-phenylpyrazol-4-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaene
CID 169216312
4-(15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-1,2-oxazole
CID 169216446
3-(10-ethyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-propan-2-yl-2,5-dihydro-1,2,4-oxadiazole
CID 170951529
(4S)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 135142344
(4S)-4-(4-chlorophenyl)-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4,5-dihydro-1,3-oxazole
CID 135142140
2-[15-methoxy-11-[(4-methoxyphenyl)methyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-5-methyl-1,3-oxazole
CID 170951403
(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 169216406
5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 169216508
5-(methoxymethyl)-3-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazole
CID 169216493
2-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-4-(oxolan-3-yloxymethyl)-1,3-oxazole
CID 170951414
6-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-2,7-dioxa-5-azaspiro[3.4]oct-5-ene
CID 169216435

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole (CID 170951395) is (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole is COc1ccc2c(c1)-c1[nH]ncc1Cc1c(C3=N[C@H](C4C=CC=CC4)CO3)ncn1-2.
What is the InChIKey of (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is HARLQLRXPHALJW-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-29-16-7-8-19-17(10-16)21-15(11-25-27-21)9-20-22(24-13-28(19)20)23-26-18(12-30-23)14-5-3-2-4-6-14/h2-5,7-8,10-11,13-14,18H,6,9,12H2,1H3,(H,25,27)/t14?,18-/m0/s1.
What are the key properties of (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole?
(4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 399.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexa-2,4-dien-1-yl-2-(15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 170951395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).