(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C20H23ClN6O2 — CID 163700993

IUPAC(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOCc1nnc2n1CC1=C(C3=N[C@@H](C(C)C)CO3)NCN1c1ccc(Cl)cc1-2
InChIInChI=1S/C20H23ClN6O2/c1-11(2)14-8-29-20(23-14)18-16-7-26-17(9-28-3)24-25-19(26)13-6-12(21)4-5-15(13)27(16)10-22-18/h4-6,11,14,22H,7-10H2,1-3H3/t14-/m1/s1
InChIKeyKAYUKMXHZHAMNL-CQSZACIVSA-N
MW414.90 g/mol
LogP2.79
Rot. Bonds4

About (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 163700993) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID163700993
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCOCc1nnc2n1CC1=C(C3=N[C@@H](C(C)C)CO3)NCN1c1ccc(Cl)cc1-2
InChIInChI=1S/C20H23ClN6O2/c1-11(2)14-8-29-20(23-14)18-16-7-26-17(9-28-3)24-25-19(26)13-6-12(21)4-5-15(13)27(16)10-22-18/h4-6,11,14,22H,7-10H2,1-3H3/t14-/m1/s1
InChIKeyKAYUKMXHZHAMNL-CQSZACIVSA-N
XLogP2.79
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 163700993) is (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is COCc1nnc2n1CC1=C(C3=N[C@@H](C(C)C)CO3)NCN1c1ccc(Cl)cc1-2.
What is the InChIKey of (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is KAYUKMXHZHAMNL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-11(2)14-8-29-20(23-14)18-16-7-26-17(9-28-3)24-25-19(26)13-6-12(21)4-5-15(13)27(16)10-22-18/h4-6,11,14,22H,7-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 414.90 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),5,9,11,14,16-hexaen-5-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 163700993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).